Np mrd loader

Showing NP-Card for Micromonospolide A (NP0025431)

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Record Information
Version1.0
Created at2021-06-19 17:33:41 UTC
Updated at2021-06-29 23:50:23 UTC
NP-MRD IDNP0025431
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicromonospolide A
Provided ByJEOL DatabaseJEOL Logo
Description Micromonospolide A is found in Micromonospora sp. It was first documented in 2001 (Ohta, E., et al.).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0025431 (Micromonospolide A)


  Mrv1652306192119333D          

125127  0  0  0  0            999 V2000
    4.0230    4.6272   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    3.9432   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    3.5315   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    2.8785   -2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    2.4483   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    1.7785   -4.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7378    1.6395   -3.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    1.1150   -4.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6858   -0.1085   -4.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    0.8566   -2.9111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2570    0.2359   -3.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.0274   -1.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9506   -1.2907   -2.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -0.2370   -0.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6871    1.0730    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -1.0380    0.5862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1328   -2.3646    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -3.4457    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -3.4067    1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -4.6715   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -4.4087   -1.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -5.4941   -2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0025431 (Micromonospolide A)

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
    4.0230    4.6272   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    3.9432   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    3.5315   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    2.8785   -2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    2.4483   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    1.7785   -4.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7378    1.6395   -3.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    1.1150   -4.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6858   -0.1085   -4.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    0.8566   -2.9111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2570    0.2359   -3.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.0274   -1.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1127   -0.2370   -0.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0025431 (Micromonospolide A)


  Mrv1652306192119333D          

125127  0  0  0  0            999 V2000
    4.0230    4.6272   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    3.9432   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    3.5315   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    2.8785   -2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    2.4483   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    1.7785   -4.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7378    1.6395   -3.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    1.1150   -4.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9353    0.8566   -2.9111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2570    0.2359   -3.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2643    5.9169   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    6.9037   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    8.0016   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    6.4446   -0.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    7.0986    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447    8.3091    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    9.2962    0.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    8.6025    2.6856 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8254    7.3413    3.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6430    6.4445    1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.3029    1.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    2.5803   -5.7825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0618    1.7221   -7.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    4.0445    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    5.6178    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    4.7522   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021    3.7824   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.6907   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    2.7407   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    2.5720   -4.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    0.7738   -4.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728   -0.7967   -4.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    1.8334   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    0.1309   -2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -0.7557   -3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391    0.8613   -4.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    0.4349   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.9559   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -0.8755   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.9353    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    1.8694    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102    1.4312   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116   -1.0850    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -5.0816   -3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -6.1698   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972   -6.0299   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -6.7728   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -7.3908    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -6.3562    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -7.9106    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -6.6862    3.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -4.6399    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -4.5740    4.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -6.1021    5.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -4.6453    4.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -7.4576    3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -5.6981    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7726   -7.9887    2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -6.9306    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -6.7172    2.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -3.9275    3.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -4.4334    3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -3.6393   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -4.3716    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -5.2992    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -2.3754    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -2.4596    3.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6992    1.4267    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9598    1.3580   -7.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025431

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H65NO13/c1-11-12-13-16-35-30(6)38(58-40(51)21-20-39(50)47-41-33(48)18-19-34(41)49)25-46(55,60-35)32(8)43(53)31(7)44-36(56-9)17-14-15-26(2)22-28(4)42(52)29(5)23-27(3)24-37(57-10)45(54)59-44/h11-17,20-21,23-24,28-32,35-36,38,42-44,48,52-53,55H,18-19,22,25H2,1-10H3,(H,47,50)/b12-11+,16-13+,17-14-,21-20+,26-15-,27-23-,37-24+/t28-,29+,30+,31-,32-,35+,36-,38+,42-,43+,44+,46+/m0/s1

> <INCHI_KEY>
UFLUTFJOFJQQFG-VVLZLQJLSA-N

> <FORMULA>
C46H65NO13

> <MOLECULAR_WEIGHT>
840.02

> <EXACT_MASS>
839.445591157

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
91.46398785221409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
5.440258820333334

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.67936561320516

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.59059082426432

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344388003966412

> <JCHEM_POLAR_SURFACE_AREA>
207.38

> <JCHEM_REFRACTIVITY>
234.26460000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0025431 (Micromonospolide A)

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
    4.0230    4.6272   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    3.9432   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    3.5315   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    2.8785   -2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    2.4483   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    1.7785   -4.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7378    1.6395   -3.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    1.1150   -4.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6858   -0.1085   -4.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    0.8566   -2.9111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2570    0.2359   -3.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.0274   -1.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9506   -1.2907   -2.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -0.2370   -0.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6871    1.0730    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -1.0380    0.5862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1328   -2.3646    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -3.4457    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -3.4067    1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -4.6715   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -4.4087   -1.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -5.4941   -2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -5.9102    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -6.3436    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -7.0391    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -6.2447    2.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -5.5703    3.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6191   -5.2048    4.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -6.4448    2.6920 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0025431 (Micromonospolide A)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.023   4.627  -0.222  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.827   3.943  -0.800  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.743   3.531  -2.073  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.573   2.878  -2.610  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.498   2.448  -3.880  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.307   1.779  -4.537  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.738   1.640  -3.569  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.952   1.115  -4.102  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.686  -0.109  -4.783  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.935   0.857  -2.911  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.257   0.236  -3.401  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.269  -0.027  -1.812  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.951  -1.291  -2.421  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.113  -0.237  -0.520  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.687   1.073   0.033  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.354  -1.038   0.586  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.133  -2.365   0.040  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.575  -3.446   0.740  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.191  -3.407   1.790  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.169  -4.672  -0.045  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.665  -4.409  -1.317  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.220  -5.494  -2.121  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.302  -5.910   0.471  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.755  -6.344   1.779  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.092  -7.039   1.760  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.035  -6.245   2.914  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.687  -5.570   3.151  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.619  -5.205   4.641  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.516  -6.445   2.692  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.510  -6.591   1.266  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.936  -5.994   3.137  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.002  -6.958   2.588  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.353  -4.515   2.889  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.041  -3.829   1.569  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.838  -4.313   0.381  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.198  -2.784   1.410  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.419  -2.131   2.441  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.502  -1.168   2.275  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.961  -0.486   1.008  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.044   0.916   1.280  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.223   1.567   1.246  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.552   2.114  -5.116  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.544   3.165  -5.585  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.429   4.200  -4.578  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.319   5.216  -4.625  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.197   5.372  -5.457  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.116   6.151  -3.502  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.264   5.917  -2.492  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.153   6.904  -1.393  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.696   8.002  -1.450  0.00  0.00           O+0
HETATM   51  N   UNK     0      -0.409   6.445  -0.335  0.00  0.00           N+0
HETATM   52  C   UNK     0      -0.141   7.099   0.836  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.445   8.309   1.314  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.166   9.296   0.700  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.075   8.602   2.686  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.825   7.341   3.096  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.643   6.444   1.908  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.074   5.303   1.808  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.142   2.580  -5.782  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.062   1.722  -7.050  0.00  0.00           C+0
HETATM   61  H   UNK     0       4.416   4.045   0.617  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.742   5.618   0.149  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.825   4.752  -0.956  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.002   3.782  -0.111  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.583   3.691  -2.746  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.722   2.741  -1.947  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.361   2.572  -4.532  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.647   0.774  -4.819  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.673  -0.797  -4.082  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.153   1.833  -2.461  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.975   0.131  -2.583  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.104  -0.756  -3.839  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.739   0.861  -4.158  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.319   0.435  -1.530  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.828  -1.956  -1.712  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.965  -0.876  -0.794  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.095   0.935   1.039  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.938   1.869   0.069  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.510   1.431  -0.594  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.012  -1.085   1.464  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.843  -5.082  -3.061  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.047  -6.170  -2.359  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.397  -6.030  -1.636  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.042  -6.773  -0.140  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.389  -7.391   2.754  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.873  -6.356   1.407  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.067  -7.911   1.097  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.478  -6.686   3.808  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.690  -4.640   2.581  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.241  -4.574   4.874  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.553  -6.102   5.267  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.510  -4.645   4.949  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.363  -7.458   3.089  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.396  -5.698   0.897  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.974  -6.124   4.228  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.773  -7.989   2.881  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.073  -6.931   1.499  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.990  -6.717   2.995  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.952  -3.928   3.718  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.439  -4.433   3.044  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.749  -3.639  -0.478  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.902  -4.372   0.633  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.501  -5.299   0.054  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.086  -2.375   0.407  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.568  -2.460   3.466  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.014  -0.818   3.172  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.250  -0.658   0.193  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.057   2.636   1.401  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.876   1.199   2.042  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.699   1.427   0.271  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.401   2.642  -4.668  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.943   1.568  -5.984  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.885   3.620  -6.524  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.736   7.041  -3.539  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.656   5.022  -2.446  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.007   5.512  -0.387  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.462   8.969  -0.182  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.745   9.469   2.676  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.745   8.812   3.380  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.889   7.540   3.257  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.384   6.883   3.986  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.550   3.419  -5.945  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.338   2.311  -7.931  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.960   1.358  -7.203  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.725   0.854  -7.008  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    3    1   64                                                  
CONECT    3    4    2   65                                                  
CONECT    4    5    3   66                                                  
CONECT    5    6    4   67                                                  
CONECT    6   59    5    7   68                                             
CONECT    7    6    8                                                       
CONECT    8   42   10    9    7                                             
CONECT    9    8   69                                                       
CONECT   10   12    8   11   70                                             
CONECT   11   10   71   72   73                                             
CONECT   12   14   10   13   74                                             
CONECT   13   12   75                                                       
CONECT   14   16   12   15   76                                             
CONECT   15   14   77   78   79                                             
CONECT   16   39   17   14   80                                             
CONECT   17   18   16                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   23   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   81   82   83                                             
CONECT   23   24   20   84                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24   85   86   87                                             
CONECT   26   24   27   88                                                  
CONECT   27   26   28   29   89                                             
CONECT   28   27   90   91   92                                             
CONECT   29   31   30   27   93                                             
CONECT   30   29   94                                                       
CONECT   31   29   32   33   95                                             
CONECT   32   31   96   97   98                                             
CONECT   33   34   31   99  100                                             
CONECT   34   36   33   35                                                  
CONECT   35   34  101  102  103                                             
CONECT   36   34   37  104                                                  
CONECT   37   36   38  105                                                  
CONECT   38   37   39  106                                                  
CONECT   39   16   40   38  107                                             
CONECT   40   39   41                                                       
CONECT   41   40  108  109  110                                             
CONECT   42    8   43  111  112                                             
CONECT   43   42   59   44  113                                             
CONECT   44   43   45                                                       
CONECT   45   44   47   46                                                  
CONECT   46   45                                                            
CONECT   47   45   48  114                                                  
CONECT   48   47   49  115                                                  
CONECT   49   48   51   50                                                  
CONECT   50   49                                                            
CONECT   51   49   52  116                                                  
CONECT   52   51   57   53                                                  
CONECT   53   55   52   54                                                  
CONECT   54   53  117                                                       
CONECT   55   56   53  118  119                                             
CONECT   56   57   55  120  121                                             
CONECT   57   52   56   58                                                  
CONECT   58   57                                                            
CONECT   59   43    6   60  122                                             
CONECT   60   59  123  124  125                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   43                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   51                                                            
CONECT  117   54                                                            
CONECT  118   55                                                            
CONECT  119   55                                                            
CONECT  120   56                                                            
CONECT  121   56                                                            
CONECT  122   59                                                            
CONECT  123   60                                                            
CONECT  124   60                                                            
CONECT  125   60                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  254    0
END
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3D PDB for NP0025431 (Micromonospolide A)

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SMILES for NP0025431 (Micromonospolide A)
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])C(=O)O[C@]2([H])C([H])([H])[C@@](O[H])(O[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]2([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C(=O)C([H])([H])C1([H])[H]
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INCHI for NP0025431 (Micromonospolide A)
InChI=1S/C46H65NO13/c1-11-12-13-16-35-30(6)38(58-40(51)21-20-39(50)47-41-33(48)18-19-34(41)49)25-46(55,60-35)32(8)43(53)31(7)44-36(56-9)17-14-15-26(2)22-28(4)42(52)29(5)23-27(3)24-37(57-10)45(54)59-44/h11-17,20-21,23-24,28-32,35-36,38,42-44,48,52-53,55H,18-19,22,25H2,1-10H3,(H,47,50)/b12-11+,16-13+,17-14-,21-20+,26-15-,27-23-,37-24+/t28-,29+,30+,31-,32-,35+,36-,38+,42-,43+,44+,46+/m0/s1
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SynonymsNot Available
Chemical FormulaC46H65NO13
Average Mass840.0200 Da
Monoisotopic Mass839.44559 Da
IUPAC Name(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate
Traditional Name(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])C(=O)O[C@]2([H])C([H])([H])[C@@](O[H])(O[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]2([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C(=O)C([H])([H])C1([H])[H]
InChI Identifier
InChI=1S/C46H65NO13/c1-11-12-13-16-35-30(6)38(58-40(51)21-20-39(50)47-41-33(48)18-19-34(41)49)25-46(55,60-35)32(8)43(53)31(7)44-36(56-9)17-14-15-26(2)22-28(4)42(52)29(5)23-27(3)24-37(57-10)45(54)59-44/h11-17,20-21,23-24,28-32,35-36,38,42-44,48,52-53,55H,18-19,22,25H2,1-10H3,(H,47,50)/b12-11+,16-13+,17-14-,21-20+,26-15-,27-23-,37-24+/t28-,29+,30+,31-,32-,35+,36-,38+,42-,43+,44+,46+/m0/s1
InChI KeyUFLUTFJOFJQQFG-VVLZLQJLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Micromonospora sp.JEOL database
    • Ohta, E., et al, Tetrahedron Letts. 42, 4179 (2001)
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
logP4.87ALOGPS
logP5.44ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)8.59ChemAxon
pKa (Strongest Basic)-0.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area207.38 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity234.26 m³·mol⁻¹ChemAxon
Polarizability91.46 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Ohta, E., et al. (2001). Ohta, E., et al, Tetrahedron Letts. 42, 4179 (2001). Tetrahedron Lett.