NP-MRD: Showing NP-Card for Himalomycin A (NP0005115)

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Record Information

Version

2.0

Created at

2020-12-09 02:27:31 UTC

Updated at

2021-07-15 16:51:05 UTC

NP-MRD ID

NP0005115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Himalomycin A

Provided By

NPAtlas

Description

Himalomycin A is found in Streptomyces sp. and Streptomyces sp. B6921. Himalomycin A was first documented in 2003 (PMID: 14763560). Based on a literature review very few articles have been published on 4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-3-methylbutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118003D          

111118  0  0  0  0            999 V2000
  -13.0620    2.5169    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3300    1.1929    0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1116    1.3540    1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1275    0.4932    0.7967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0885    0.4892    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7560   -0.7239    2.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4376   -0.6444    2.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3493   -1.8304    3.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267   -0.7024    2.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.4085    0.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2895   -0.4797    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -1.2742   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -1.3309   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.5496   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    0.2558   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    0.2769    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    1.1031    1.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549    1.0422    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    1.7838    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.9980   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    1.7655   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    1.7342   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    0.9457   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    1.0028   -2.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1777   -0.0674   -2.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7165   -1.4161   -2.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.2798   -3.3107 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1734    0.4082   -4.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.2241   -5.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.7826   -5.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.1133   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -0.4352   -0.0979 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5619   -1.6646    0.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0438   -1.5156    0.8372 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4366   -0.0390    0.8001 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5416    0.0701    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919    0.4644    0.9657 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2326    1.7817    1.4582 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5751    1.9971    0.7689 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5243    0.9590    1.3293 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4393    0.6392    0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7585   -0.2647    1.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7074   -1.4588    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6629   -0.5347    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531    0.8505    1.2896 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3500    0.8318    2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    0.5738    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.1704   -2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.6081   -3.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    0.1940   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.5970   -2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -1.3454   -3.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4970   -1.4690    0.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6732   -1.7638    1.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7923   -1.8479    0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7233   -0.8579    0.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4915   -0.7466   -0.7899 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2402    0.5458   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7299    1.0034   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7050    2.9323   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8718    3.2008    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1426    2.2894    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9523    0.5125    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7532    0.9053   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5288   -1.0676    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4123    0.2827    3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3055   -2.0660    4.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9750   -2.7029    3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422   -1.6065    4.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    0.5976    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382   -1.8837   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.9496   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    1.2383    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    2.3864    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    2.3513   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    1.9919   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.2021   -3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.0653   -2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.3585   -3.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -1.9101   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    1.2302   -2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -0.4860   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    0.1967   -5.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.6714   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   -1.6310    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -2.5985    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509   -2.0496    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927   -1.9824    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8017    0.2371   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192    0.5999   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    2.6266    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775    1.8104    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.0278    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209    1.8239   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0322    1.4227    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095    1.2536    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4817   -0.2195    2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1037   -1.3916    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5058   -1.4639    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971   -2.4055    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    1.8938    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -0.1358    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824    1.6104    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    1.0521    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.2258   -3.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9140   -2.4414    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7748   -1.2507   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5778   -2.7835    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4463   -1.1589    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1334   -1.6099   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7004   -0.6012   -1.5646 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 35 45  1  0  0  0  0
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 57110  1  0  0  0  0
 57111  1  0  0  0  0
M  END

     RDKit          3D

111118  0  0  0  0  0  0  0  0999 V2000
  -13.0620    2.5169    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3300    1.1929    0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1116    1.3540    1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1275    0.4932    0.7967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0885    0.4892    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7560   -0.7239    2.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4376   -0.6444    2.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3493   -1.8304    3.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267   -0.7024    2.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.4085    0.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2895   -0.4797    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -1.2742   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -1.3309   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.5496   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    0.2558   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    0.2769    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    1.1031    1.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549    1.0422    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    1.7838    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.9980   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    1.7655   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    1.7342   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    0.9457   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    1.0028   -2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -0.0674   -2.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7165   -1.4161   -2.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.2798   -3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118003D          

111118  0  0  0  0            999 V2000
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  1 60  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005115

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@](O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C2C(=O)C3=C(O[H])C(=C([H])C([H])=C3C(=O)C2=C1O[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@]3([H])O[C@]([H])(C(=O)C([H])([H])[C@@]3([H])O[C@@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H52O16/c1-18-26(44)10-12-33(53-18)57-28-11-13-34(54-20(28)3)59-43(5,17-32(46)47)16-22-6-7-24-35(37(22)48)39(50)25-9-8-23(38(49)36(25)40(24)51)29-15-30-41(21(4)52-29)58-42-31(56-30)14-27(45)19(2)55-42/h6-9,18-21,26,28-31,33-34,41-42,44,48-49H,10-17H2,1-5H3,(H,46,47)/t18-,19-,20-,21+,26-,28-,29+,30-,31+,33-,34-,41+,42-,43-/m0/s1

> <INCHI_KEY>
FMYXTIDKAKTSDI-UHFFFAOYSA-N

> <FORMULA>
C43H52O16

> <MOLECULAR_WEIGHT>
824.873

> <EXACT_MASS>
824.325535594

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
87.79825807028286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-4-{6-[(1R,3R,5S,8R,10S,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methylbutanoic acid

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
5.706953220999997

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.594019685155647

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4928850615858624

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150846782070988

> <JCHEM_POLAR_SURFACE_AREA>
223.03999999999996

> <JCHEM_REFRACTIVITY>
204.6382

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-{6-[(1R,3R,5S,8R,10S,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl}-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111118  0  0  0  0  0  0  0  0999 V2000
  -13.0620    2.5169    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3300    1.1929    0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1116    1.3540    1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1275    0.4932    0.7967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0885    0.4892    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7560   -0.7239    2.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4376   -0.6444    2.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3493   -1.8304    3.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267   -0.7024    2.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.4085    0.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2895   -0.4797    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -1.2742   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -1.3309   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.5496   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    0.2558   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    0.2769    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    1.1031    1.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549    1.0422    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    1.7838    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.9980   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    1.7655   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    1.7342   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    0.9457   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    1.0028   -2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -0.0674   -2.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7165   -1.4161   -2.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.2798   -3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    0.4082   -4.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.2241   -5.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6943   -0.1133   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -0.4352   -0.0979 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5619   -1.6646    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -1.5156    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   -0.0390    0.8001 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5416    0.0701    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919    0.4644    0.9657 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2326    1.7817    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5751    1.9971    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5243    0.9590    1.3293 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4393    0.6392    0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7585   -0.2647    1.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7074   -1.4588    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6629   -0.5347    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531    0.8505    1.2896 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3500    0.8318    2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    0.5738    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.1704   -2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.6081   -3.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    0.1940   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.5970   -2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -1.3454   -3.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4970   -1.4690    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6732   -1.7638    1.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7923   -1.8479    0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7233   -0.8579    0.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4915   -0.7466   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2402    0.5458   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7299    1.0034   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7050    2.9323   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8718    3.2008    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1426    2.2894    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9523    0.5125    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7532    0.9053   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5288   -1.0676    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4123    0.2827    3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3055   -2.0660    4.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9750   -2.7029    3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422   -1.6065    4.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    0.5976    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382   -1.8837   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.9496   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    1.2383    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    2.3864    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    2.3513   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    1.9919   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.2021   -3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.0653   -2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.3585   -3.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -1.9101   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    1.2302   -2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -0.4860   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    0.1967   -5.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.6714   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   -1.6310    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -2.5985    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509   -2.0496    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927   -1.9824    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8017    0.2371   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192    0.5999   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    2.6266    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775    1.8104    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.0278    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209    1.8239   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0322    1.4227    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095    1.2536    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4817   -0.2195    2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1037   -1.3916    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5058   -1.4639    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971   -2.4055    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    1.8938    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -0.1358    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824    1.6104    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    1.0521    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.2258   -3.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9140   -2.4414    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7748   -1.2507   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5778   -2.7835    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4463   -1.1589    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1334   -1.6099   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7004   -0.6012   -1.5646 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 35 45  1  0
 45 46  1  0
 45 47  1  0
 23 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 10 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58  2  1  0
 56  4  1  0
 54  6  1  0
 16 11  1  0
 50 20  1  0
 51 14  1  0
 47 32  1  0
 44 37  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  1
  4 64  1  6
  6 65  1  1
  7 66  1  1
  8 67  1  0
  8 68  1  0
  8 69  1  0
 10 70  1  1
 12 71  1  0
 13 72  1  0
 17 73  1  0
 21 74  1  0
 22 75  1  0
 24 76  1  0
 24 77  1  0
 26 78  1  0
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 27 82  1  0
 30 83  1  0
 32 84  1  6
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 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  6
 37 90  1  6
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  1
 41 96  1  0
 42 97  1  1
 43 98  1  0
 43 99  1  0
 43100  1  0
 45101  1  1
 46102  1  0
 46103  1  0
 46104  1  0
 49105  1  0
 53106  1  0
 53107  1  0
 54108  1  1
 56109  1  1
 57110  1  0
 57111  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     -13.062   2.517   0.402  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.330   1.193   0.618  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.112   1.354   1.235  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.127   0.493   0.797  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.088   0.489   1.686  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.756  -0.724   2.228  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.438  -0.644   2.957  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.349  -1.830   3.926  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.327  -0.702   2.155  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.569  -0.409   0.834  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.290  -0.480   0.078  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.101  -1.274  -1.042  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.920  -1.331  -1.743  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.861  -0.550  -1.304  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.987   0.256  -0.204  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.201   0.277   0.470  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.289   1.103   1.574  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.855   1.042   0.199  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.956   1.784   1.205  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.579   0.998  -0.541  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.473   1.766  -0.122  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.661   1.734  -0.801  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.880   0.946  -1.929  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.179   1.003  -2.599  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.178  -0.067  -2.444  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.716  -1.416  -2.913  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.385   0.280  -3.311  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.173   0.408  -4.732  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.109   0.224  -5.335  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.256   0.783  -5.593  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.694  -0.113  -1.172  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.993  -0.435  -0.098  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.562  -1.665   0.649  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.044  -1.516   0.837  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.437  -0.039   0.800  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.542   0.070   1.641  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.692   0.464   0.966  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.233   1.782   1.458  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.575   1.997   0.769  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.524   0.959   1.329  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.439   0.639   0.324  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.758  -0.265   1.752  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.707  -1.459   1.578  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.663  -0.535   0.972  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.353   0.851   1.290  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.350   0.832   2.821  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.093   0.574   0.861  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.792   0.170  -2.340  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.935  -0.608  -3.426  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.427   0.194  -1.654  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.577  -0.597  -2.052  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.513  -1.345  -3.047  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.497  -1.469   0.260  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.673  -1.764   1.165  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.792  -1.848   0.363  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.723  -0.858   0.535  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.492  -0.747  -0.790  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.240   0.546  -0.721  0.00  0.00           C+0
HETATM   59  O   UNK     0     -12.730   1.003  -1.724  0.00  0.00           O+0
HETATM   60  H   UNK     0     -12.705   2.932  -0.565  0.00  0.00           H+0
HETATM   61  H   UNK     0     -12.872   3.201   1.240  0.00  0.00           H+0
HETATM   62  H   UNK     0     -14.143   2.289   0.273  0.00  0.00           H+0
HETATM   63  H   UNK     0     -12.952   0.513   1.269  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.753   0.905  -0.176  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.529  -1.068   2.960  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.412   0.283   3.546  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.306  -2.066   4.390  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.975  -2.703   3.341  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.542  -1.607   4.676  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.034   0.598   0.694  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.938  -1.884  -1.390  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.771  -1.950  -2.615  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.079   1.238   2.159  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.310   2.386   0.761  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.484   2.351  -0.458  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.709   1.992  -2.293  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.047   1.202  -3.704  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.663  -2.065  -2.981  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.393  -1.359  -3.951  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.965  -1.910  -2.309  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.837   1.230  -2.877  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.165  -0.486  -3.078  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.066   0.197  -5.509  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.916  -0.671  -0.204  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.090  -1.631   1.650  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.257  -2.599   0.171  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.551  -2.050   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.393  -1.982   1.781  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.802   0.237  -0.224  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.419   0.600  -0.100  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.595   2.627   1.127  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.377   1.810   2.552  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.912   3.028   0.984  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.421   1.824  -0.333  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.032   1.423   2.207  0.00  0.00           H+0
HETATM   96  H   UNK     0      13.210   1.254   0.437  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.482  -0.220   2.832  0.00  0.00           H+0
HETATM   98  H   UNK     0      12.104  -1.392   0.526  0.00  0.00           H+0
HETATM   99  H   UNK     0      12.506  -1.464   2.329  0.00  0.00           H+0
HETATM  100  H   UNK     0      11.097  -2.406   1.600  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.601   1.894   0.971  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.769  -0.136   3.156  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.082   1.610   3.159  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.353   1.052   3.234  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.411  -1.226  -3.942  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.914  -2.441   0.238  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.775  -1.251  -0.774  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.578  -2.784   1.643  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.446  -1.159   1.313  0.00  0.00           H+0
HETATM  110  H   UNK     0     -12.133  -1.610  -0.973  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.700  -0.601  -1.565  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   58   63                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   56   64                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   54   65                                             
CONECT    7    6    8    9   66                                             
CONECT    8    7   67   68   69                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   53   70                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   71                                                  
CONECT   13   12   14   72                                                  
CONECT   14   13   15   51                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   73                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   50                                                  
CONECT   21   20   22   74                                                  
CONECT   22   21   23   75                                                  
CONECT   23   22   24   48                                                  
CONECT   24   23   25   76   77                                             
CONECT   25   24   26   27   31                                             
CONECT   26   25   78   79   80                                             
CONECT   27   25   28   81   82                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   83                                                       
CONECT   31   25   32                                                       
CONECT   32   31   33   47   84                                             
CONECT   33   32   34   85   86                                             
CONECT   34   33   35   87   88                                             
CONECT   35   34   36   45   89                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   44   90                                             
CONECT   38   37   39   91   92                                             
CONECT   39   38   40   93   94                                             
CONECT   40   39   41   42   95                                             
CONECT   41   40   96                                                       
CONECT   42   40   43   44   97                                             
CONECT   43   42   98   99  100                                             
CONECT   44   42   37                                                       
CONECT   45   35   46   47  101                                             
CONECT   46   45  102  103  104                                             
CONECT   47   45   32                                                       
CONECT   48   23   49   50                                                  
CONECT   49   48  105                                                       
CONECT   50   48   51   20                                                  
CONECT   51   50   52   14                                                  
CONECT   52   51                                                            
CONECT   53   10   54  106  107                                             
CONECT   54   53   55    6  108                                             
CONECT   55   54   56                                                       
CONECT   56   55   57    4  109                                             
CONECT   57   56   58  110  111                                             
CONECT   58   57   59    2                                                  
CONECT   59   58                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    4                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70   10                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   17                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   30                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   49                                                            
CONECT  106   53                                                            
CONECT  107   53                                                            
CONECT  108   54                                                            
CONECT  109   56                                                            
CONECT  110   57                                                            
CONECT  111   57                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  236    0
END

RDKit          3D

111118  0  0  0  0  0  0  0  0999 V2000
  -13.0620    2.5169    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3300    1.1929    0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0,]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-3-methylbutanoate	Generator

Chemical Formula

C₄₃H₅₂O₁₆

Average Mass

824.8730 Da

Monoisotopic Mass

824.32554 Da

IUPAC Name

(3S)-4-{6-[(1R,3R,5S,8R,10S,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methylbutanoic acid

Traditional Name

(3S)-4-{6-[(1R,3R,5S,8R,10S,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl}-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1O)OC1CCC(OC(C)(CC(O)=O)CC2=C(O)C3=C(C=C2)C(=O)C2=C(C=CC(C4CC5OC6CC(=O)C(C)OC6OC5C(C)O4)=C2O)C3=O)OC1C

InChI Identifier

InChI=1S/C43H52O16/c1-18-26(44)10-12-33(53-18)57-28-11-13-34(54-20(28)3)59-43(5,17-32(46)47)16-22-6-7-24-35(37(22)48)39(50)25-9-8-23(38(49)36(25)40(24)51)29-15-30-41(21(4)52-29)58-42-31(56-30)14-27(45)19(2)55-42/h6-9,18-21,26,28-31,33-34,41-42,44,48-49H,10-17H2,1-5H3,(H,46,47)

InChI Key

FMYXTIDKAKTSDI-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 sp.	NPAtlas	14763560
Streptomyces sp. B6921	Bacteria	KNApSAcK

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	3.05	ALOGPS
logP	5.71	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	223.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	204.64 m³·mol⁻¹	ChemAxon
Polarizability	87.8 Å³	ChemAxon
Number of Rings	8	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

NPA007459

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72977968

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maskey RP, Helmke E, Laatsch H: Himalomycin A and B: isolation and structure elucidation of new fridamycin type antibiotics from a marine Streptomyces isolate. J Antibiot (Tokyo). 2003 Nov;56(11):942-9. doi: 10.7164/antibiotics.56.942. [PubMed:14763560 ]

Showing NP-Card for Himalomycin A (NP0005115)

MOL for NP0005115 (Himalomycin A)

3D MOL for NP0005115 (Himalomycin A)

3D SDF for NP0005115 (Himalomycin A)

3D-SDF for NP0005115 (Himalomycin A)

PDB for NP0005115 (Himalomycin A)

3D PDB for NP0005115 (Himalomycin A)

SMILES for NP0005115 (Himalomycin A)

INCHI for NP0005115 (Himalomycin A)

Structure for NP0005115 (Himalomycin A)

3D Structure for NP0005115 (Himalomycin A)