Np mrd loader

Showing NP-Card for Mutalomycin (NP0021778)

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Record Information
Version2.0
Created at2021-01-06 07:02:46 UTC
Updated at2021-07-15 17:37:16 UTC
NP-MRD IDNP0021778
Secondary Accession NumbersNone
Natural Product Identification
Common NameMutalomycin
Provided ByNPAtlasNPAtlas Logo
Description Mutalomycin is found in Streptomyces and Streptomyces mutabilis. Mutalomycin was first documented in 1977 (PMID: 591458). Based on a literature review very few articles have been published on Mutalomycin.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021778 (Mutalomycin)


  Mrv1652307042108013D          

123128  0  0  0  0            999 V2000
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    3.5768    1.8383   -0.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3711    0.3514   -0.9316 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0021778 (Mutalomycin)

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
   -8.2989   -4.0176    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1784   -2.8333    1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4037   -1.9031    0.7513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3093   -1.4385    1.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7628   -2.5031    2.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -0.5953    0.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4168   -1.2682   -0.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5217   -2.3054    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -0.2672   -0.6070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7749    0.3263    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    1.3038    0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1213    2.6370    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.6849   -0.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6842    2.4333   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021778 (Mutalomycin)


  Mrv1652307042108013D          

123128  0  0  0  0            999 V2000
   -8.2989   -4.0176    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1784   -2.8333    1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4037   -1.9031    0.7513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3093   -1.4385    1.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7628   -2.5031    2.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -0.5953    0.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4168   -1.2682   -0.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5217   -2.3054    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -0.2672   -0.6070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7749    0.3263    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    1.3038    0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3275    1.8959    1.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1213    2.6370    0.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3121    1.6849   -0.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6842    2.4333   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459    0.9843    0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0172    0.8292    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1337   -1.0784    0.4318 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8268   -1.7474   -0.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0542   -2.1674   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1795    1.8508   -1.9140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9983    2.8343   -2.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0396    0.3951    0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6446    1.2833    1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8001    0.9444   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4381    2.8899   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2953   -0.5326    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9205   -4.7430    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3527   -4.4568    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9063   -3.8024   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0788   -2.3435   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8297   -0.7216    2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546   -3.5221    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -2.3650    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3550   -2.5875    3.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -0.0617    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -1.7282   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -3.2639    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -2.5178   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -1.8480    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151   -0.9370   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    1.0809    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    2.5635    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    3.6363    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    2.6921    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    3.3759   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    2.7173   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    1.7271   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.4640    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    1.8259    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    3.0705    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    2.0307   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421    2.4797   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -0.1119   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    1.1882   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -0.4592   -2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -0.0134    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -1.2441   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253    0.2125   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2973   -0.2694    3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745    1.2984    3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248    1.2149    3.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7701    2.0170    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765   -0.9233    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9659    0.4900    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1974    1.2527    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6424    1.6526    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4712   -0.3750   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9474   -1.8072    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7130   -2.6415    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995   -2.6647   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9430   -2.8598   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -1.2861   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -2.4563    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -3.1888   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168   -2.2657    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -2.4131   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -3.5872   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -2.1442   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    3.3090   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    2.6462    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    1.7251   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    3.7400   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816    0.8012   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.5676   -3.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -0.9731   -3.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.6220   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8353    1.7853    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0393    1.5350   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2151    0.0037   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2084    1.6839   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7798    0.8445   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1713    4.4819    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6896   -0.7660   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8027   -1.4939    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9022   -0.1314    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0929    0.1790    1.1445 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
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  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 19 37  1  0  0  0  0
 14 38  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
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 47 49  1  0  0  0  0
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 42  9  1  0  0  0  0
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 37 16  1  0  0  0  0
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 32 24  1  0  0  0  0
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  3 57  1  6  0  0  0
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 53122  1  0  0  0  0
 53123  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])([C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]3(O[C@@](C([H])([H])[H])(C([H])([H])C3([H])[H])[C@@]3([H])O[C@@](C([H])([H])[H])(C([H])([H])C3([H])[H])[C@]3([H])O[C@]([H])(C([H])([H])[C@]3([H])C([H])([H])[H])[C@@]3([H])O[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O12/c1-20-17-22(3)39(11,45)50-31(20)29-18-21(2)35(48-29)38(10)14-13-30(49-38)37(9)15-16-40(53-37)19-28(42)23(4)32(51-40)24(5)33-25(6)34(47-12)26(7)41(46,52-33)27(8)36(43)44/h20-35,42,45-46H,13-19H2,1-12H3,(H,43,44)/t20-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35+,37-,38-,39-,40-,41+/m0/s1

> <INCHI_KEY>
WWEDNBWYGGJQOV-UZDVLDOKSA-N

> <FORMULA>
C41H70O12

> <MOLECULAR_WEIGHT>
754.999

> <EXACT_MASS>
754.486727694

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
84.72061619934756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3R,4R,5R,6S)-2-hydroxy-6-[(1S)-1-[(2S,5S,7R,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
5.892690515666666

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.479165857159316

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.084780706095901

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928957367306843

> <JCHEM_POLAR_SURFACE_AREA>
162.60000000000002

> <JCHEM_REFRACTIVITY>
194.71670000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R,4R,5R,6S)-2-hydroxy-6-[(1S)-1-[(2S,5S,7R,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021778 (Mutalomycin)

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
   -8.2989   -4.0176    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1784   -2.8333    1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4037   -1.9031    0.7513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3093   -1.4385    1.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7628   -2.5031    2.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -0.5953    0.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4168   -1.2682   -0.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5217   -2.3054    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -0.2672   -0.6070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7749    0.3263    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    1.3038    0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3275    1.8959    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213    2.6370    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.6849   -0.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6842    2.4333   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459    0.9843    0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5874    2.0311    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    1.8383   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    0.3514   -0.9316 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    0.1981   -2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -0.3740   -0.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6352    0.0101   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655   -1.0717   -0.5825 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7500   -0.7314    0.1331 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5833   -0.4214    1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    0.3430    1.8845 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4572    0.6287    3.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564    1.5908    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9779   -0.2994    1.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0172    0.8292    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1337   -1.0784    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268   -1.7474   -0.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0542   -2.1674   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583   -2.2588   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -1.8445   -0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6483   -2.4837   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    0.0640   -0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    0.8640   -0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021778 (Mutalomycin)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.299  -4.018   0.714  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.178  -2.833   1.442  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.404  -1.903   0.751  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.309  -1.438   1.666  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.763  -2.503   2.547  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.350  -0.595   0.911  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.417  -1.268  -0.017  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.522  -2.305   0.651  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.451  -0.267  -0.607  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.775   0.326   0.440  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.877   1.304   0.069  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.327   1.896   1.376  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.121   2.637   0.828  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.312   1.685  -0.279  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.684   2.433  -1.541  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.546   0.984   0.214  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.587   2.031   0.498  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.577   1.838  -0.603  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.371   0.351  -0.932  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.735   0.198  -2.385  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.390  -0.374  -0.094  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.635   0.010  -0.509  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.465  -1.072  -0.583  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.750  -0.731   0.133  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.583  -0.421   1.460  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.645   0.343   1.885  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.457   0.629   3.362  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.656   1.591   1.243  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.978  -0.299   1.692  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.017   0.829   1.657  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.134  -1.078   0.432  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.827  -1.747  -0.014  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.054  -2.167  -1.452  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.758  -2.259  -0.006  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.303  -1.845  -0.071  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.648  -2.484  -1.260  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.075   0.064  -0.636  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.746   0.864  -0.548  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.616   2.387  -0.621  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.180   1.851  -1.914  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.998   2.834  -2.458  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.922   0.554  -1.708  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.788  -0.189  -3.053  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.040   0.395   0.252  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.348   0.584   0.504  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.645   1.283   1.687  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.925   1.508  -0.584  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.800   0.944  -1.957  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.438   2.890  -0.462  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.820   3.455  -1.393  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.668   3.590   0.712  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.207  -0.656   0.421  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.295  -0.533   1.461  0.00  0.00           C+0
HETATM   54  H   UNK     0      -8.921  -4.743   1.287  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.353  -4.457   0.394  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.906  -3.802  -0.210  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.079  -2.344  -0.192  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.830  -0.722   2.385  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.955  -3.522   2.096  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.734  -2.365   2.901  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.355  -2.587   3.521  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.713  -0.062   1.680  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.980  -1.728  -0.842  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.985  -3.264   0.830  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.736  -2.518  -0.146  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.942  -1.848   1.460  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.615  -0.937  -1.071  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.987   1.081   2.051  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.055   2.563   1.851  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.372   3.636   0.463  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.611   2.692   1.650  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.222   3.376  -1.321  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.192   2.717  -2.154  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.272   1.727  -2.165  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.278   0.464   1.173  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.065   1.826   1.488  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.205   3.071   0.437  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.585   2.031  -0.204  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.442   2.480  -1.475  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.802  -0.112  -2.506  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.680   1.188  -2.927  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.039  -0.459  -2.948  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.261  -0.013   0.969  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.731  -1.244  -1.648  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.125   0.213  -0.363  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.297  -0.269   3.959  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.574   1.298   3.437  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.325   1.215   3.761  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.770   2.017   1.464  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.277  -0.923   2.579  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.966   0.490   1.209  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.197   1.253   2.646  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.642   1.653   0.985  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.471  -0.375  -0.379  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.947  -1.807   0.551  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.713  -2.642   0.615  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.200  -2.665  -1.906  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.943  -2.860  -1.441  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.386  -1.286  -2.063  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.112  -2.456   1.012  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.915  -3.189  -0.593  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.817  -2.266   0.835  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.207  -2.413  -2.192  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.585  -3.587  -1.022  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.600  -2.144  -1.301  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.073   3.309  -0.788  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.507   2.646   0.019  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.324   1.725  -2.610  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.775   3.740  -2.149  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.982   0.801  -1.648  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.812   0.568  -3.868  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.535  -0.973  -3.160  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.769  -0.622  -3.052  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.835   1.785   2.002  0.00  0.00           H+0
HETATM  115  H   UNK     0      -9.039   1.535  -0.365  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.215   0.004  -2.011  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.208   1.684  -2.572  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.780   0.845  -2.494  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.171   4.482   0.726  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.690  -0.766  -0.564  0.00  0.00           H+0
HETATM  121  H   UNK     0      -9.803  -1.494   1.676  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.902  -0.131   2.419  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.093   0.179   1.145  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   52   57                                             
CONECT    4    3    5    6   58                                             
CONECT    5    4   59   60   61                                             
CONECT    6    4    7   44   62                                             
CONECT    7    6    8    9   63                                             
CONECT    8    7   64   65   66                                             
CONECT    9    7   10   42   67                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   39   38                                             
CONECT   12   11   13   68   69                                             
CONECT   13   12   14   70   71                                             
CONECT   14   13   15   16   38                                             
CONECT   15   14   72   73   74                                             
CONECT   16   14   17   37   75                                             
CONECT   17   16   18   76   77                                             
CONECT   18   17   19   78   79                                             
CONECT   19   18   20   21   37                                             
CONECT   20   19   80   81   82                                             
CONECT   21   19   22   35   83                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   34   84                                             
CONECT   24   23   25   32   85                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26   86   87   88                                             
CONECT   28   26   89                                                       
CONECT   29   26   30   31   90                                             
CONECT   30   29   91   92   93                                             
CONECT   31   29   32   94   95                                             
CONECT   32   31   33   24   96                                             
CONECT   33   32   97   98   99                                             
CONECT   34   23   35  100  101                                             
CONECT   35   34   36   21  102                                             
CONECT   36   35  103  104  105                                             
CONECT   37   19   16                                                       
CONECT   38   14   11                                                       
CONECT   39   11   40  106  107                                             
CONECT   40   39   41   42  108                                             
CONECT   41   40  109                                                       
CONECT   42   40   43    9  110                                             
CONECT   43   42  111  112  113                                             
CONECT   44    6   45                                                       
CONECT   45   44   46   47   52                                             
CONECT   46   45  114                                                       
CONECT   47   45   48   49  115                                             
CONECT   48   47  116  117  118                                             
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49  119                                                       
CONECT   52   45   53    3  120                                             
CONECT   53   52  121  122  123                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   20                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  256    0
END
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3D PDB for NP0021778 (Mutalomycin)

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SMILES for NP0021778 (Mutalomycin)
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])([C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]3(O[C@@](C([H])([H])[H])(C([H])([H])C3([H])[H])[C@@]3([H])O[C@@](C([H])([H])[H])(C([H])([H])C3([H])[H])[C@]3([H])O[C@]([H])(C([H])([H])[C@]3([H])C([H])([H])[H])[C@@]3([H])O[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H]
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INCHI for NP0021778 (Mutalomycin)
InChI=1S/C41H70O12/c1-20-17-22(3)39(11,45)50-31(20)29-18-21(2)35(48-29)38(10)14-13-30(49-38)37(9)15-16-40(53-37)19-28(42)23(4)32(51-40)24(5)33-25(6)34(47-12)26(7)41(46,52-33)27(8)36(43)44/h20-35,42,45-46H,13-19H2,1-12H3,(H,43,44)/t20-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35+,37-,38-,39-,40-,41+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-[(2R,3R,5R,6S)-2-Hydroxy-6-[(1S)-1-[(2S)-9-hydroxy-2-[(2S,2'r,3's,5'r)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoateGenerator
Chemical FormulaC41H70O12
Average Mass754.9990 Da
Monoisotopic Mass754.48673 Da
IUPAC Name(2S)-2-[(2R,3R,4R,5R,6S)-2-hydroxy-6-[(1S)-1-[(2S,5S,7R,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
Traditional Name(2S)-2-[(2R,3R,4R,5R,6S)-2-hydroxy-6-[(1S)-1-[(2S,5S,7R,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
COC1[C@@H](C)[C@H](O[C@@](O)([C@H](C)C(O)=O)[C@@H]1C)[C@H](C)C1OC2(CC[C@](C)(O2)C2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)CC(O)C1C
InChI Identifier
InChI=1S/C41H70O12/c1-20-17-22(3)39(11,45)50-31(20)29-18-21(2)35(48-29)38(10)14-13-30(49-38)37(9)15-16-40(53-37)19-28(42)23(4)32(51-40)24(5)33-25(6)34(47-12)26(7)41(46,52-33)27(8)36(43)44/h20-35,42,45-46H,13-19H2,1-12H3,(H,43,44)/t20-,21-,22+,23?,24+,25-,26+,27+,28?,29+,30?,31-,32?,33+,34?,35+,37-,38-,39-,40?,41+/m0/s1
InChI KeyWWEDNBWYGGJQOV-UZDVLDOKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces mutabilisLOTUS Database
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
logP3.56ALOGPS
logP5.89ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area162.6 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity194.72 m³·mol⁻¹ChemAxon
Polarizability84.72 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA021112  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00017680  
Chemspider ID78445730  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589146  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Fehr T, King HD, Kuhn M: Mutalomycin, a new polyether antibiotic taxonomy, fermentation, isolation and characterization. J Antibiot (Tokyo). 1977 Nov;30(11):903-7. doi: 10.7164/antibiotics.30.903. [PubMed:591458  ]