Np mrd loader

Showing NP-Card for Etnangien methyl ester (NP0008016)

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Record Information
Version1.0
Created at2020-12-09 05:38:06 UTC
Updated at2021-07-15 16:59:12 UTC
NP-MRD IDNP0008016
Secondary Accession NumbersNone
Natural Product Identification
Common NameEtnangien methyl ester
Provided ByNPAtlasNPAtlas Logo
Description Etnangien methyl ester is found in Sorangium cellulosum. It was first documented in 2008 (PMID: 18826315).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008016 (Etnangien methyl ester)


  Mrv1652307012119533D          

139139  0  0  0  0            999 V2000
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 55134  1  0  0  0  0
 55135  1  0  0  0  0
 56136  1  1  0  0  0
 57137  1  0  0  0  0
 58138  1  0  0  0  0
 58139  1  0  0  0  0
M  END
Download

3D MOL for NP0008016 (Etnangien methyl ester)

     RDKit          3D

139139  0  0  0  0  0  0  0  0999 V2000
   18.8472   -2.6970    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4634   -2.8065    1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8734   -2.0498    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6961   -1.2745   -0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4565   -2.1679   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4804   -1.4770    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7159   -0.0057    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9615    0.6539    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7583    0.8198    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9016    2.2583    0.2736 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1360    2.8130    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1182    2.7637   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457    2.3751   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068    2.0508   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    1.6881   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    0.9692   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1483    0.6577   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    0.0040   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -0.1945   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -0.7584   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -0.8659   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -1.3494   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -1.3697   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -1.0495    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.7602   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -1.7897    0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8670   -2.5661    1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -0.4742    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8501    0.6334    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.0041   -0.7990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7221    0.1690   -2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    1.3593   -2.8929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8857    2.2881   -2.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    1.0209   -4.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313    0.0667   -4.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    0.8101   -4.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100    0.0941   -3.1392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1075   -0.6216   -3.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9603   -1.9864   -3.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6026    0.9975   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6771    1.9293   -2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3981    2.6005   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3137    2.5788   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7598    1.6433    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4325    0.4465    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6514   -0.6495    1.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6652   -0.2741    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5697   -1.5527    1.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7020   -1.5429    0.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7206   -1.5085    2.7916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0405   -0.5205    3.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2778   -1.8566    2.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0487   -2.3942    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1653   -1.0154    3.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8398   -1.0961    4.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    0.3380    2.5904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5553    1.3916    3.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    0.5204    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    1.4853    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    2.6500    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.2449   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9105   -2.9940    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4851   -3.3946    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1814   -1.6370    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1551   -3.2235   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3387   -1.6579   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558   -1.6743    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781   -1.8714    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5564   -0.1425    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5972    1.0566    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7503    1.3964    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293    0.3569    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    2.7470    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2968    3.4929    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6314    2.4790   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1622    3.9023   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569    1.6318   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6531    2.8389    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383    1.9531    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9456    0.6430   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    0.9995    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   -0.3391   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    0.1504    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -1.1243   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -0.5127    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -1.6834   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -1.4039    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -0.0232    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -1.6948    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -2.0623   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -2.3847   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -2.1882    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -0.7006    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.4222    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    1.0197    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.5177    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535   -0.7126   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6559    0.2975   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    1.9100   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58139  1  0
M  END
Download

3D SDF for NP0008016 (Etnangien methyl ester)


  Mrv1652307012119533D          

139139  0  0  0  0            999 V2000
   18.8472   -2.6970    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4634   -2.8065    1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8734   -2.0498    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6961   -1.2745   -0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4565   -2.1679   -0.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4804   -1.4770    0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7159   -0.0057    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9615    0.6539    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7583    0.8198    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9016    2.2583    0.2736 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1360    2.8130    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1182    2.7637   -0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7457    2.3751   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068    2.0508   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    1.6881   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])=C([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H78O11/c1-35(23-18-14-12-10-9-11-13-15-20-25-41(51)31-36(2)29-30-47(55)60-8)32-44(53)38(4)46-33-42(52)26-22-28-43(59-7)27-21-17-16-19-24-37(3)49(57)40(6)50(58)39(5)45(54)34-48(56)61-46/h9-21,23,31-32,37-46,49-54,57-58H,22,24-30,33-34H2,1-8H3/b10-9+,13-11+,14-12+,19-16-,20-15?,21-17-,23-18+,35-32+,36-31+/t37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,49+,50-/m0/s1

> <INCHI_KEY>
MAHWDQYQMAFDQA-MHOMOOIRSA-N

> <FORMULA>
C50H78O11

> <MOLECULAR_WEIGHT>
855.163

> <EXACT_MASS>
854.554413332

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
100.47995775473653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4E,6S,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2S,4R,8S,10Z,12Z,16R,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.063787264666669

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.373117550664979

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.935500173310057

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4931640639719377

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
253.45690000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4E,6S,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2S,4R,8S,10Z,12Z,16R,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008016 (Etnangien methyl ester)

     RDKit          3D

139139  0  0  0  0  0  0  0  0999 V2000
   18.8472   -2.6970    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4634   -2.8065    1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8734   -2.0498    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6961   -1.2745   -0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4565   -2.1679   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4804   -1.4770    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7159   -0.0057    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9615    0.6539    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7583    0.8198    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9016    2.2583    0.2736 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1360    2.8130    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1182    2.7637   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457    2.3751   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068    2.0508   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    1.6881   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    0.9692   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1483    0.6577   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    0.0040   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -0.1945   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -0.7584   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -0.8659   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -1.3494   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -1.3697   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -1.0495    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.7602   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -1.7897    0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8670   -2.5661    1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -0.4742    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8501    0.6334    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.0041   -0.7990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7221    0.1690   -2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    1.3593   -2.8929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8857    2.2881   -2.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    1.0209   -4.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313    0.0667   -4.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    0.8101   -4.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100    0.0941   -3.1392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1075   -0.6216   -3.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9603   -1.9864   -3.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6026    0.9975   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6771    1.9293   -2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3981    2.6005   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3137    2.5788   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7598    1.6433    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4325    0.4465    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6514   -0.6495    1.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6652   -0.2741    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5697   -1.5527    1.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7020   -1.5429    0.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7206   -1.5085    2.7916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0405   -0.5205    3.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2778   -1.8566    2.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0487   -2.3942    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1653   -1.0154    3.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8398   -1.0961    4.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    0.3380    2.5904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5553    1.3916    3.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    0.5204    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    1.4853    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    2.6500    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.2449   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9105   -2.9940    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4851   -3.3946    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1814   -1.6370    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1551   -3.2235   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3387   -1.6579   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558   -1.6743    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781   -1.8714    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5564   -0.1425    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5972    1.0566    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7503    1.3964    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293    0.3569    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    2.7470    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2968    3.4929    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6314    2.4790   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1622    3.9023   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569    1.6318   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6531    2.8389    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383    1.9531    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9456    0.6430   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    0.9995    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   -0.3391   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    0.1504    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -1.1243   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -0.5127    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -1.6834   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -1.4039    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -0.0232    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -1.6948    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -2.0623   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -2.3847   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -2.1882    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -0.7006    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.4222    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    1.0197    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.5177    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535   -0.7126   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.7472   -2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    0.2975   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    1.9100   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    2.9893   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    1.9616   -4.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    0.5835   -4.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -0.6786   -3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -0.4917   -5.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9221    1.8362   -3.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6378    0.9318   -5.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4672   -0.6736   -2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0219   -2.2198   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678   -2.5564   -4.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -2.2627   -3.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8414    0.3962   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7166    1.6608   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8574    2.0410   -3.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1317    3.2792   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8485    3.4874    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5030    0.7847   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0673    0.0823   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3301   -1.3139    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6047   -0.9017    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7208   -0.2558    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9680   -0.4487    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58139  1  0
M  END
Download

PDB for NP0008016 (Etnangien methyl ester)

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      18.847  -2.697   1.601  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.463  -2.807   1.275  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.873  -2.050   0.240  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.696  -1.274  -0.353  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.457  -2.168  -0.094  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.480  -1.477   0.807  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.716  -0.006   0.777  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.961   0.654   1.246  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.758   0.820   0.333  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.902   2.258   0.274  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.136   2.813   0.245  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.118   2.764  -0.978  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.746   2.375  -0.745  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.607   2.051  -0.555  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.292   1.688  -0.316  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.505   0.969  -1.137  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.148   0.658  -0.783  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.278   0.004  -1.532  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.941  -0.195  -0.950  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.916  -0.758  -1.551  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.668  -0.866  -0.809  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.541  -1.349  -1.291  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.381  -1.370  -0.345  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.650  -1.050   1.093  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.813  -1.760  -0.748  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.982  -1.790   0.137  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.867  -2.566   1.275  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.656  -0.474   0.361  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.850   0.633   0.933  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.523   0.004  -0.799  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.722   0.169  -2.080  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.097   1.359  -2.893  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.886   2.288  -2.218  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.681   1.021  -4.249  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.831   0.067  -4.160  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.167   0.810  -4.066  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.110   0.094  -3.139  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.107  -0.622  -3.768  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.960  -1.986  -3.483  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.603   0.998  -2.035  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.677   1.929  -2.470  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.398   2.600  -1.594  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.314   2.579  -0.162  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.760   1.643   0.659  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.432   0.447   0.245  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.651  -0.650   1.241  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.665  -0.274   2.308  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.570  -1.553   1.591  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.702  -1.543   0.457  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.721  -1.508   2.792  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.040  -0.521   3.873  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.278  -1.857   2.655  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.049  -2.394   1.359  0.00  0.00           O+0
HETATM   54  C   UNK     0      -6.165  -1.015   3.064  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.840  -1.096   4.569  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.904   0.338   2.590  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.555   1.392   3.207  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.959   0.520   1.064  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.967   1.485   0.566  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.031   2.650   1.120  0.00  0.00           O+0
HETATM   61  O   UNK     0      -4.044   1.245  -0.381  0.00  0.00           O+0
HETATM   62  H   UNK     0      18.910  -2.994   2.679  0.00  0.00           H+0
HETATM   63  H   UNK     0      19.485  -3.395   1.056  0.00  0.00           H+0
HETATM   64  H   UNK     0      19.181  -1.637   1.572  0.00  0.00           H+0
HETATM   65  H   UNK     0      15.155  -3.224  -0.315  0.00  0.00           H+0
HETATM   66  H   UNK     0      15.339  -1.658  -1.107  0.00  0.00           H+0
HETATM   67  H   UNK     0      13.456  -1.674   0.416  0.00  0.00           H+0
HETATM   68  H   UNK     0      14.578  -1.871   1.858  0.00  0.00           H+0
HETATM   69  H   UNK     0      16.556  -0.143   1.780  0.00  0.00           H+0
HETATM   70  H   UNK     0      16.597   1.057   0.465  0.00  0.00           H+0
HETATM   71  H   UNK     0      15.750   1.396   2.059  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.829   0.357   0.003  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.358   2.747   1.155  0.00  0.00           H+0
HETATM   74  H   UNK     0      15.297   3.493   0.970  0.00  0.00           H+0
HETATM   75  H   UNK     0      13.631   2.479  -1.880  0.00  0.00           H+0
HETATM   76  H   UNK     0      13.162   3.902  -0.936  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.657   1.632  -1.952  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.653   2.839   0.620  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.738   1.953   0.609  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.946   0.643  -2.054  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.812   1.000   0.214  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.587  -0.339  -2.493  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.754   0.150   0.078  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.038  -1.124  -2.569  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.696  -0.513   0.240  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.497  -1.683  -2.289  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.099  -1.404   1.800  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.001  -0.023   1.231  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.563  -1.695   1.347  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.883  -2.062  -1.821  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.774  -2.385  -0.479  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.448  -2.188   1.996  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.444  -0.701   1.173  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.581   0.422   1.973  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.036   1.020   0.285  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.572   1.518   1.024  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.354  -0.713  -0.881  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.769  -0.747  -2.673  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.656   0.298  -1.731  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.139   1.910  -3.142  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.332   2.989  -1.844  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.012   1.962  -4.737  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.897   0.584  -4.879  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.713  -0.679  -3.372  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.876  -0.492  -5.133  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.922   1.836  -3.703  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.638   0.932  -5.063  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.467  -0.674  -2.594  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.022  -2.220  -2.411  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.668  -2.556  -4.102  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.916  -2.263  -3.800  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.841   0.396  -1.166  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.717   1.661  -1.798  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.857   2.041  -3.547  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.132   3.279  -2.106  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.848   3.487   0.315  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.599   1.816   1.713  0.00  0.00           H+0
HETATM  118  H   UNK     0     -11.503   0.785  -0.021  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.067   0.082  -0.732  0.00  0.00           H+0
HETATM  120  H   UNK     0     -11.330  -1.314   0.566  0.00  0.00           H+0
HETATM  121  H   UNK     0     -11.605  -0.902   3.214  0.00  0.00           H+0
HETATM  122  H   UNK     0     -12.721  -0.256   1.909  0.00  0.00           H+0
HETATM  123  H   UNK     0     -11.564   0.766   2.682  0.00  0.00           H+0
HETATM  124  H   UNK     0     -10.009  -2.618   1.440  0.00  0.00           H+0
HETATM  125  H   UNK     0      -9.213  -1.824  -0.355  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.102  -2.467   3.343  0.00  0.00           H+0
HETATM  127  H   UNK     0      -9.777  -0.891   4.648  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.422   0.439   3.572  0.00  0.00           H+0
HETATM  129  H   UNK     0      -8.165  -0.286   4.533  0.00  0.00           H+0
HETATM  130  H   UNK     0      -7.038  -2.809   3.269  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.143  -2.774   1.305  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.270  -1.596   2.619  0.00  0.00           H+0
HETATM  133  H   UNK     0      -6.446  -1.858   5.072  0.00  0.00           H+0
HETATM  134  H   UNK     0      -5.873  -0.091   5.048  0.00  0.00           H+0
HETATM  135  H   UNK     0      -4.777  -1.432   4.755  0.00  0.00           H+0
HETATM  136  H   UNK     0      -4.816   0.558   2.801  0.00  0.00           H+0
HETATM  137  H   UNK     0      -6.720   2.097   2.525  0.00  0.00           H+0
HETATM  138  H   UNK     0      -6.988   0.989   0.890  0.00  0.00           H+0
HETATM  139  H   UNK     0      -5.968  -0.449   0.592  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   65   66                                             
CONECT    6    5    7   67   68                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   69   70   71                                             
CONECT    9    7   10   72                                                  
CONECT   10    9   11   12   73                                             
CONECT   11   10   74                                                       
CONECT   12   10   13   75   76                                             
CONECT   13   12   14   77                                                  
CONECT   14   13   15   78                                                  
CONECT   15   14   16   79                                                  
CONECT   16   15   17   80                                                  
CONECT   17   16   18   81                                                  
CONECT   18   17   19   82                                                  
CONECT   19   18   20   83                                                  
CONECT   20   19   21   84                                                  
CONECT   21   20   22   85                                                  
CONECT   22   21   23   86                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   87   88   89                                             
CONECT   25   23   26   90                                                  
CONECT   26   25   27   28   91                                             
CONECT   27   26   92                                                       
CONECT   28   26   29   30   93                                             
CONECT   29   28   94   95   96                                             
CONECT   30   28   31   61   97                                             
CONECT   31   30   32   98   99                                             
CONECT   32   31   33   34  100                                             
CONECT   33   32  101                                                       
CONECT   34   32   35  102  103                                             
CONECT   35   34   36  104  105                                             
CONECT   36   35   37  106  107                                             
CONECT   37   36   38   40  108                                             
CONECT   38   37   39                                                       
CONECT   39   38  109  110  111                                             
CONECT   40   37   41  112  113                                             
CONECT   41   40   42  114                                                  
CONECT   42   41   43  115                                                  
CONECT   43   42   44  116                                                  
CONECT   44   43   45  117                                                  
CONECT   45   44   46  118  119                                             
CONECT   46   45   47   48  120                                             
CONECT   47   46  121  122  123                                             
CONECT   48   46   49   50  124                                             
CONECT   49   48  125                                                       
CONECT   50   48   51   52  126                                             
CONECT   51   50  127  128  129                                             
CONECT   52   50   53   54  130                                             
CONECT   53   52  131                                                       
CONECT   54   52   55   56  132                                             
CONECT   55   54  133  134  135                                             
CONECT   56   54   57   58  136                                             
CONECT   57   56  137                                                       
CONECT   58   56   59  138  139                                             
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   30                                                       
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   36                                                            
CONECT  108   37                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   39                                                            
CONECT  112   40                                                            
CONECT  113   40                                                            
CONECT  114   41                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   44                                                            
CONECT  118   45                                                            
CONECT  119   45                                                            
CONECT  120   46                                                            
CONECT  121   47                                                            
CONECT  122   47                                                            
CONECT  123   47                                                            
CONECT  124   48                                                            
CONECT  125   49                                                            
CONECT  126   50                                                            
CONECT  127   51                                                            
CONECT  128   51                                                            
CONECT  129   51                                                            
CONECT  130   52                                                            
CONECT  131   53                                                            
CONECT  132   54                                                            
CONECT  133   55                                                            
CONECT  134   55                                                            
CONECT  135   55                                                            
CONECT  136   56                                                            
CONECT  137   57                                                            
CONECT  138   58                                                            
CONECT  139   58                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  278    0
END
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3D PDB for NP0008016 (Etnangien methyl ester)

Download
SMILES for NP0008016 (Etnangien methyl ester)
[H]O[C@]([H])(C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])=C([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])\C([H])([H])[H]
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INCHI for NP0008016 (Etnangien methyl ester)
InChI=1S/C50H78O11/c1-35(23-18-14-12-10-9-11-13-15-20-25-41(51)31-36(2)29-30-47(55)60-8)32-44(53)38(4)46-33-42(52)26-22-28-43(59-7)27-21-17-16-19-24-37(3)49(57)40(6)50(58)39(5)45(54)34-48(56)61-46/h9-21,23,31-32,37-46,49-54,57-58H,22,24-30,33-34H2,1-8H3/b10-9+,13-11+,14-12+,19-16-,20-15?,21-17-,23-18+,35-32+,36-31+/t37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,49+,50-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC50H78O11
Average Mass855.1630 Da
Monoisotopic Mass854.55441 Da
IUPAC Namemethyl (4E,6S,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2S,4R,8S,10Z,12Z,16R,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate
Traditional Namemethyl (4E,6S,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2S,4R,8S,10Z,12Z,16R,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate
CAS Registry NumberNot Available
SMILES
CO[C@H]1CCC[C@@H](O)C[C@H](OC(=O)C[C@@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C\C=C/C=C\C1)[C@H](C)[C@H](O)\C=C(/C)\C=C\C=C\C=C\C=C\C=C\C[C@H](O)\C=C(/C)CCC(=O)OC
InChI Identifier
InChI=1S/C50H78O11/c1-35(23-18-14-12-10-9-11-13-15-20-25-41(51)31-36(2)29-30-47(55)60-8)32-44(53)38(4)46-33-42(52)26-22-28-43(59-7)27-21-17-16-19-24-37(3)49(57)40(6)50(58)39(5)45(54)34-48(56)61-46/h9-21,23,31-32,37-46,49-54,57-58H,22,24-30,33-34H2,1-8H3/b10-9+,13-11+,14-12+,19-16-,20-15+,21-17-,23-18+,35-32+,36-31+/t37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,49+,50-/m0/s1
InChI KeyMAHWDQYQMAFDQA-MHOMOOIRSA-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
Sorangium cellulosumNPAtlas
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
logP5.79ALOGPS
logP6.06ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)13.94ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area183.21 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity253.46 m³·mol⁻¹ChemAxon
Polarizability100.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Menche D, Arikan F, Perlova O, Horstmann N, Ahlbrecht W, Wenzel SC, Jansen R, Irschik H, Muller R: Stereochemical determination and complex biosynthetic assembly of etnangien, a highly potent RNA polymerase inhibitor from the myxobacterium Sorangium cellulosum. J Am Chem Soc. 2008 Oct 29;130(43):14234-43. doi: 10.1021/ja804194c. Epub 2008 Oct 1. [PubMed:18826315  ]