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Showing NP-Card for Ionomycin (NP0022031)

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Record Information
Version1.0
Created at2021-01-06 07:15:33 UTC
Updated at2021-07-15 17:37:57 UTC
NP-MRD IDNP0022031
Secondary Accession NumbersNone
Natural Product Identification
Common NameIonomycin
Provided ByNPAtlasNPAtlas Logo
DescriptionIn humans, ionomycin is involved in the ion channel and phorbal esters signaling pathway. Ionomycin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Ionomycin is found in Streptomyces and Streptomyces conglobatus. It was first documented in 1978 (PMID: 711623). Based on a literature review very few articles have been published on Ionomycin (PMID: 19079959) (PMID: 19496091).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022031 (Ionomycin)


  Mrv1652307042108033D          

122123  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0022031 (Ionomycin)

     RDKit          3D

122123  0  0  0  0  0  0  0  0999 V2000
   10.7915    0.6861    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444    0.4724    0.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6209    0.3091    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023    0.1514    2.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4086   -0.9565    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    1.3646    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    1.6815    3.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986    2.2961    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8501    2.2289   -0.6806 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022031 (Ionomycin)


  Mrv1652307042108033D          

122123  0  0  0  0            999 V2000
   10.7915    0.6861    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444    0.4724    0.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2023    0.1514    2.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4086   -0.9565    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    1.3646    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7986    2.2961    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3942    1.2473   -0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8501    2.2289   -0.6806 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0986    1.0007    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    1.9783   -1.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.8974   -0.3324    1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2362   -1.0521   -1.1811 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7620   -1.8234   -0.2700 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.1404   -1.6876   -2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9062    1.2875    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1864   -0.4205    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170   -0.2256    3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -1.8863    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   -1.2065    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -0.6184    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    3.1961    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    0.8491   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691    3.7198   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    4.8731    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143    4.3154    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    5.3925   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    2.2249   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    3.7580   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    3.0057   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.3375   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    1.1825    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    0.3659    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    2.8708   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.2259   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    0.4066   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.9970   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    2.2631   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.4756   -2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    2.0557   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.0582   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -0.6040   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    1.2351    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -1.3162    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    1.1867    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155    1.2623    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904    0.0016    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649    0.1913   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386   -1.8616   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397   -0.3708    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -2.0961    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933   -2.4822   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809   -0.8705   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144    0.0702   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543    0.9679   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    0.9930   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853   -1.1167    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4421    0.6713    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8346   -0.2793    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1994    0.2805    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1059   -0.1886   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8095   -2.0045   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2773   -0.3524   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0765   -2.1581   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6192    0.0296    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2296   -0.6651    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5987    0.4254    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6263   -2.9742    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6431   -2.3165    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9118   -1.5154   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2609   -3.2692   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5655   -4.4926    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    0.0381   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -0.5906   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212   -2.3403   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7032   -3.7999    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707   -2.9616    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6278   -2.5074    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637   -3.1144   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9023   -1.5634    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1136   -2.0196   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4798   -0.4330   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6372   -0.3868   -3.6564 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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 47121  1  0  0  0  0
 50122  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022031

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)/b13-11+,34-24-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1

> <INCHI_KEY>
PGHMRUGBZOYCAA-ADZNBVRBSA-N

> <FORMULA>
C41H72O9

> <MOLECULAR_WEIGHT>
709.018

> <EXACT_MASS>
708.517633898

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.76623121965568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-[(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
7.190542836000002

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.769831979348051

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.797845735972212

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8892549795279256

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
200.49360000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ionomycin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022031 (Ionomycin)

     RDKit          3D

122123  0  0  0  0  0  0  0  0999 V2000
   10.7915    0.6861    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444    0.4724    0.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6209    0.3091    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023    0.1514    2.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4086   -0.9565    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    1.3646    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    1.6815    3.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986    2.2961    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    2.2664    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    1.2473   -0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    3.3371   -0.4588 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7597    4.5280    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    2.8621   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    2.2289   -0.6806 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0986    1.0007    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    1.9783   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    1.3858   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    2.0047   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    1.4888   -1.1542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7403    1.4828   -2.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    0.1508   -0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0158    0.2903    0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -0.3532    0.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6416    0.6263    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -0.7259   -0.8319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9199   -1.7261   -1.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -1.2016    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5617   -1.5903   -0.8542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0746   -0.4636   -1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7567    0.3976   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2359   -0.6643    0.3125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8974   -0.3324    1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7381   -0.7074    0.1926 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2362   -1.0521   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7258   -1.2889   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6766   -1.5252    0.6202 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3050   -0.3810    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5211   -2.7525    0.8877 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9024   -2.4564    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0104   -3.8096    0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3341   -1.7030    0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123   -1.8617   -0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1819   -0.4851   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620   -1.8234   -0.2700 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2572   -2.7584    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2328   -1.9890   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6956   -1.5105   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1404   -1.6876   -2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022031 (Ionomycin)

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      10.791   0.686   1.037  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.244   0.472   0.784  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.621   0.309   2.068  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.202   0.151   2.389  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.409  -0.957   1.807  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.386   1.365   2.545  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.139   1.682   3.821  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.799   2.296   1.663  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.791   2.266   0.357  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.394   1.247  -0.301  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.132   3.337  -0.459  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.760   4.528   0.404  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.050   2.862  -1.318  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.850   2.229  -0.681  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.099   1.001   0.107  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.852   1.978  -1.779  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.574   1.386  -1.363  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.585   2.005  -1.542  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.917   1.489  -1.154  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.740   1.483  -2.437  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.855   0.151  -0.485  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.016   0.290   0.690  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.134  -0.353   0.094  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.642   0.626   1.144  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.234  -0.726  -0.832  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.920  -1.726  -1.720  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.418  -1.202   0.015  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.562  -1.590  -0.854  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.075  -0.464  -1.726  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.757   0.398  -0.655  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.236  -0.664   0.313  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.897  -0.332   1.753  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.738  -0.707   0.193  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.236  -1.052  -1.181  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.726  -1.289  -0.876  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.677  -1.525   0.620  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.305  -0.381   1.373  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.521  -2.753   0.888  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.902  -2.456   0.322  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.010  -3.810   0.132  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.334  -1.703   0.960  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.712  -1.862  -0.101  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.182  -0.485  -0.318  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.762  -1.823  -0.270  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.257  -2.758   0.814  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.233  -1.989  -0.508  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.696  -1.510  -1.869  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.140  -1.688  -2.059  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.849  -2.173  -1.161  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.715  -1.307  -3.253  0.00  0.00           O+0
HETATM   51  H   UNK     0      11.327   0.710   0.092  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.102  -0.043   1.793  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.924   1.683   1.507  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.979   1.493   0.365  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.906   1.288   2.660  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.186  -0.421   2.752  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.217  -0.226   3.551  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.356  -1.886   2.434  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.587  -1.206   0.749  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.322  -0.618   1.806  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.258   3.196   2.104  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.119   0.849  -1.185  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.969   3.720  -1.120  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.607   4.873   1.026  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.914   4.315   1.086  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.471   5.393  -0.234  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.484   2.225  -2.125  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.652   3.758  -1.889  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.367   3.006  -0.022  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.866   0.338  -0.346  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.250   1.183   1.195  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.165   0.366   0.089  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.700   2.871  -2.424  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.343   1.226  -2.463  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.550   0.407  -0.918  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.570   2.997  -2.025  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.392   2.263  -0.498  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.817   0.476  -2.866  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.674   2.056  -2.362  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.151   2.058  -3.228  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.420  -0.604  -1.147  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.839   1.235   0.859  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.838  -1.316   0.643  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.768   1.187   1.518  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.415   1.262   0.687  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.090   0.002   1.961  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.565   0.191  -1.352  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.939  -1.862  -1.756  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.640  -0.371   0.691  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.072  -2.096   0.555  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.293  -2.482  -1.440  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.881  -0.871  -2.376  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.314   0.070  -2.289  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.954   0.968  -0.166  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.566   0.993  -1.079  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.285  -1.117   2.237  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.442   0.671   1.846  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.835  -0.279   2.385  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.199   0.281   0.462  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.106  -0.189  -1.836  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.809  -2.005  -1.560  0.00  0.00           H+0
HETATM  102  H   UNK     0     -12.277  -0.352  -1.098  0.00  0.00           H+0
HETATM  103  H   UNK     0     -12.076  -2.158  -1.436  0.00  0.00           H+0
HETATM  104  H   UNK     0     -11.619   0.030   2.152  0.00  0.00           H+0
HETATM  105  H   UNK     0     -13.230  -0.665   1.893  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.599   0.425   0.644  0.00  0.00           H+0
HETATM  107  H   UNK     0     -12.626  -2.974   1.953  0.00  0.00           H+0
HETATM  108  H   UNK     0     -14.643  -2.317   1.121  0.00  0.00           H+0
HETATM  109  H   UNK     0     -13.912  -1.515  -0.290  0.00  0.00           H+0
HETATM  110  H   UNK     0     -14.261  -3.269  -0.339  0.00  0.00           H+0
HETATM  111  H   UNK     0     -11.566  -4.493   0.699  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.714   0.038  -1.210  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.152  -0.591  -0.781  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.321  -2.340  -1.224  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.703  -3.800   0.647  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.171  -2.962   0.754  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.628  -2.507   1.825  0.00  0.00           H+0
HETATM  118  H   UNK     0      11.464  -3.114  -0.554  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.902  -1.563   0.239  0.00  0.00           H+0
HETATM  120  H   UNK     0      11.114  -2.020  -2.676  0.00  0.00           H+0
HETATM  121  H   UNK     0      11.480  -0.433  -1.988  0.00  0.00           H+0
HETATM  122  H   UNK     0      13.637  -0.387  -3.656  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   43   54                                             
CONECT    3    2    4   55   56                                             
CONECT    4    3    5    6   57                                             
CONECT    5    4   58   59   60                                             
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   61                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   62                                                       
CONECT   11    9   12   13   63                                             
CONECT   12   11   64   65   66                                             
CONECT   13   11   14   67   68                                             
CONECT   14   13   15   16   69                                             
CONECT   15   14   70   71   72                                             
CONECT   16   14   17   73   74                                             
CONECT   17   16   18   75                                                  
CONECT   18   17   19   76                                                  
CONECT   19   18   20   21   77                                             
CONECT   20   19   78   79   80                                             
CONECT   21   19   22   23   81                                             
CONECT   22   21   82                                                       
CONECT   23   21   24   25   83                                             
CONECT   24   23   84   85   86                                             
CONECT   25   23   26   27   87                                             
CONECT   26   25   88                                                       
CONECT   27   25   28   89   90                                             
CONECT   28   27   29   42   91                                             
CONECT   29   28   30   92   93                                             
CONECT   30   29   31   94   95                                             
CONECT   31   30   32   33   42                                             
CONECT   32   31   96   97   98                                             
CONECT   33   31   34   41   99                                             
CONECT   34   33   35  100  101                                             
CONECT   35   34   36  102  103                                             
CONECT   36   35   37   38   41                                             
CONECT   37   36  104  105  106                                             
CONECT   38   36   39   40  107                                             
CONECT   39   38  108  109  110                                             
CONECT   40   38  111                                                       
CONECT   41   36   33                                                       
CONECT   42   31   28                                                       
CONECT   43    2   44  112  113                                             
CONECT   44   43   45   46  114                                             
CONECT   45   44  115  116  117                                             
CONECT   46   44   47  118  119                                             
CONECT   47   46   48  120  121                                             
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48  122                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    8                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   35                                                            
CONECT  104   37                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   46                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   50                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  246    0
END
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3D PDB for NP0022031 (Ionomycin)

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SMILES for NP0022031 (Ionomycin)
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C(=O)C(\[H])=C(/O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0022031 (Ionomycin)
InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)/b13-11+,34-24-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC41H72O9
Average Mass709.0180 Da
Monoisotopic Mass708.51763 Da
IUPAC Name(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-[(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid
Traditional Nameionomycin
CAS Registry NumberNot Available
SMILES
C[C@H](CCC(O)=O)C[C@H](C)C[C@H](C)C(=O)\C=C(/O)[C@H](C)C[C@H](C)C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@](C)(O1)[C@@H](C)O
InChI Identifier
InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)/b13-11+,34-24-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1
InChI KeyPGHMRUGBZOYCAA-ADZNBVRBSA-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 conglobatusLOTUS Database
Species Where Detected
Species NameSourceReference
Streptomyces conglobatus sp. nov.KNApSAcK 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
logP5.59ALOGPS
logP7.19ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.8ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity200.49 m³·mol⁻¹ChemAxon
Polarizability84.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA021101  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00018192  
Chemspider ID5288579  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIonomycin  
METLIN IDNot Available
PubChem Compound6912226  
PDB IDNot Available
ChEBI ID63954  
Good Scents IDNot Available
References
General References
  1. Liu WC, Slusarchyk DS, Astle G, Trejo WH, Brown WE, Meyers E: Ionomycin, a new polyether antibiotic. J Antibiot (Tokyo). 1978 Sep;31(9):815-9. doi: 10.7164/antibiotics.31.815. [PubMed:711623  ] 
  2. Heytens E, Soleimani R, Lierman S, De Meester S, Gerris J, Dhont M, Van der Elst J, De Sutter P: Effect of ionomycin on oocyte activation and embryo development in mouse. Reprod Biomed Online. 2008 Dec;17(6):764-71. doi: 10.1016/s1472-6483(10)60403-8. [PubMed:19079959  ] 
  3. Gao Z, Li Y, Cooksey JP, Snaddon TN, Schunk S, Viseux EM, McAteer SM, Kocienski PJ: A synthesis of an ionomycin calcium complex. Angew Chem Int Ed Engl. 2009;48(27):5022-5. doi: 10.1002/anie.200901608. [PubMed:19496091  ]