Np mrd loader

Showing NP-Card for Megapolibactin A (NP0020030)

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Record Information
Version2.0
Created at2021-01-06 05:31:31 UTC
Updated at2021-07-15 17:32:34 UTC
NP-MRD IDNP0020030
Secondary Accession NumbersNone
Natural Product Identification
Common NameMegapolibactin A
Provided ByNPAtlasNPAtlas Logo
Description Megapolibactin A is found in Paraburkholderia megapolitana. Based on a literature review very few articles have been published on (2R)-2-{[(2S)-2-{[(2R)-2-{[(2R,3R)-2-{[(2S)-2-{[(2R,3R)-3-carboxy-2-[(2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-5-[hydroxy(nitroso)amino]pentylidene]amino}-1-hydroxypropylidene]amino}-5-[hydroxy(nitroso)amino]pentanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0020030 (Megapolibactin A)


  Mrv1652307042107503D          

129128  0  0  0  0            999 V2000
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   10.9860    1.6905   -0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1222    2.8553   -0.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1310    3.7411   -1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0020030 (Megapolibactin A)

     RDKit          3D

129128  0  0  0  0  0  0  0  0999 V2000
   15.2885   -0.7916   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8966   -2.0774    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4784   -2.4608    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4487   -1.5079    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2079   -0.3817   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1979    0.5929    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0020030 (Megapolibactin A)


  Mrv1652307042107503D          

129128  0  0  0  0            999 V2000
   15.2885   -0.7916   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8966   -2.0774    0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4784   -2.4608    0.0252 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4487   -1.5079    0.5592 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2079   -0.3817   -0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1979    0.5929    0.3472 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9860    1.6905   -0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1222    2.8553   -0.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1310    3.7411   -1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7465    2.5328    0.1389 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4484    1.6393    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3468    0.2459    1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5534    2.0755    1.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0035    0.1676    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2381    0.0175   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0070   -0.3134    0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3101   -0.1653    0.5390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3061   -0.8309   -0.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6437   -0.9454    0.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3449   -2.0681    1.4467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3530   -2.3167    2.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5666   -2.8001    2.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0179   -2.0245    3.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -0.8157    4.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621    1.2866    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    1.8883    1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    1.9222    0.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2693    3.2088    0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1811    3.9508   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7613    3.0264    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2495    3.4472    1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4618    2.3402   -0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8960    2.1172   -0.2910 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0576    0.6460    0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4540    0.2509    0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6870   -1.1480    0.6940 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2549   -2.1582   -0.2207 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5277   -3.4822    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5976   -1.8571   -1.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5312   -2.4812   -1.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5411    2.4856   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8257    3.0531   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8508    2.3061   -1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -1.2794   -2.0682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8241   -0.4539   -3.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -2.0734   -1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -1.5971   -1.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8767   -0.3369   -1.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -2.5699   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165   -3.7804   -2.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -2.0817   -3.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4241   -0.6671   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0721   -0.6665   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9131    0.0958    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5036   -2.9334   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3184   -2.1163    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2634   -3.4693    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2067   -2.5861   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8079   -1.1683    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5110   -2.0670    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9700    0.1504   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6031   -0.8151   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5302    0.8821    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   -0.0827    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4837    1.3056   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9532    2.0652   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6575    3.4156    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577    4.1555   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    2.1344   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810    3.5056    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7352    0.1326    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -1.7123    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -1.0310   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -2.8631    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -3.0048    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -0.2166   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.5798    2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    2.2074   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    2.3053    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.1429    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    1.4978   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -1.2625   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -0.6887    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219   -0.6679    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487   -0.3746   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226   -1.9073   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8536   -0.0120    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4043   -1.2517   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858   -3.0090    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3431   -2.0283    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2002   -2.0438    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729    1.3576   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    3.8340    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0416    4.6813   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721    4.5941   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2918    3.2749   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0327    1.9690   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2964    2.6679    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5502    0.0446   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4322    0.5120    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1349    0.4596   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9255    0.9172    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3083   -1.3371    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8302   -1.2739    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0429   -3.7716    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1324    1.6379   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -1.9229   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    0.4438   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -0.2411   -4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -1.1810   -3.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -2.9260   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -1.5739   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -0.0379   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -1.6129   -3.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 63128  1  0  0  0  0
 66129  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(N=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])N=O)C([H])([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H63N11O19/c1-4-5-6-7-8-11-21(50)16-25(51)37-17-26(52)42-28(29(53)36(61)62)34(58)41-24(18-48)32(56)43-27(20(3)49)33(57)39-22(12-9-14-46(65)44-63)31(55)38-19(2)30(54)40-23(35(59)60)13-10-15-47(66)45-64/h19-24,27-29,48-50,53,65-66H,4-18H2,1-3H3,(H,37,51)(H,38,55)(H,39,57)(H,40,54)(H,41,58)(H,42,52)(H,43,56)(H,59,60)(H,61,62)/t19-,20+,21+,22+,23+,24-,27+,28+,29+/m0/s1

> <INCHI_KEY>
IJKDECQEZBZGBZ-HRUAGVTDSA-N

> <FORMULA>
C36H63N11O19

> <MOLECULAR_WEIGHT>
953.958

> <EXACT_MASS>
953.430168853

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
93.94151346149899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-{2-[(3R)-3-hydroxydecanamido]acetamido}propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-[hydroxy(nitroso)amino]pentanamido]propanamido]-5-[hydroxy(nitroso)amino]pentanoic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-5.278761699666667

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7671945566202485

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1443528779624996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.154692540501528

> <JCHEM_POLAR_SURFACE_AREA>
465.02000000000004

> <JCHEM_REFRACTIVITY>
221.88240000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-{2-[(3R)-3-hydroxydecanamido]acetamido}propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-[hydroxy(nitroso)amino]pentanamido]propanamido]-5-[hydroxy(nitroso)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0020030 (Megapolibactin A)

     RDKit          3D

129128  0  0  0  0  0  0  0  0999 V2000
   15.2885   -0.7916   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8966   -2.0774    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4784   -2.4608    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4487   -1.5079    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2079   -0.3817   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1979    0.5929    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860    1.6905   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1222    2.8553   -0.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1310    3.7411   -1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7465    2.5328    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484    1.6393    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7128    2.1709    2.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172    0.3687    0.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -0.8287    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -0.7999    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    0.2459    1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -1.9446    0.4226 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -1.9748    0.3159 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0020030 (Megapolibactin A)

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      15.289  -0.792  -0.518  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.897  -2.077   0.119  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.478  -2.461   0.025  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.449  -1.508   0.559  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.208  -0.382  -0.352  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.198   0.593   0.347  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.986   1.690  -0.588  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.122   2.855  -0.167  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.131   3.741  -1.300  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.746   2.533   0.139  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.448   1.639   1.332  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.713   2.171   2.418  0.00  0.00           O+0
HETATM   13  N   UNK     0       7.917   0.369   0.992  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.416  -0.829   0.693  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.930  -0.800   0.779  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.347   0.246   1.134  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.202  -1.945   0.423  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.788  -1.975   0.316  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.130  -1.071   1.333  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.530  -1.130   2.519  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.151  -0.262   0.899  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.118   0.704   1.256  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.553   2.075   1.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.634   3.053   1.308  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.004   0.168   0.481  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.106  -1.161   0.778  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.924   0.536  -0.435  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.861  -0.466  -0.899  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.238   0.018  -1.008  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.711   0.669  -1.945  0.00  0.00           O+0
HETATM   31  N   UNK     0      -4.007  -0.313   0.150  0.00  0.00           N+0
HETATM   32  C   UNK     0      -5.310  -0.165   0.539  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.306  -0.831  -0.344  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.644  -0.945   0.455  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.345  -2.068   1.447  0.00  0.00           C+0
HETATM   36  N   UNK     0      -8.353  -2.317   2.393  0.00  0.00           N+0
HETATM   37  O   UNK     0      -9.567  -2.800   2.141  0.00  0.00           O+0
HETATM   38  N   UNK     0      -8.018  -2.025   3.768  0.00  0.00           N+0
HETATM   39  O   UNK     0      -7.753  -0.816   4.013  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.662   1.287   0.841  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.957   1.888   1.692  0.00  0.00           O+0
HETATM   42  N   UNK     0      -6.685   1.922   0.212  0.00  0.00           N+0
HETATM   43  C   UNK     0      -7.269   3.209   0.298  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.181   3.951  -1.027  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.761   3.026   0.601  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.249   3.447   1.628  0.00  0.00           O+0
HETATM   47  N   UNK     0      -9.462   2.340  -0.416  0.00  0.00           N+0
HETATM   48  C   UNK     0     -10.896   2.117  -0.291  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.058   0.646   0.094  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.454   0.251   0.305  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.687  -1.148   0.694  0.00  0.00           C+0
HETATM   52  N   UNK     0     -12.255  -2.158  -0.221  0.00  0.00           N+0
HETATM   53  O   UNK     0     -12.528  -3.482   0.078  0.00  0.00           O+0
HETATM   54  N   UNK     0     -11.598  -1.857  -1.408  0.00  0.00           N+0
HETATM   55  O   UNK     0     -10.531  -2.481  -1.651  0.00  0.00           O+0
HETATM   56  C   UNK     0     -11.541   2.486  -1.549  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.826   3.053  -2.483  0.00  0.00           O+0
HETATM   58  O   UNK     0     -12.851   2.306  -1.857  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.359  -1.279  -2.068  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.824  -0.454  -3.227  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.266  -2.073  -1.624  0.00  0.00           O+0
HETATM   62  C   UNK     0       3.368  -1.597  -1.097  0.00  0.00           C+0
HETATM   63  O   UNK     0       3.877  -0.337  -1.416  0.00  0.00           O+0
HETATM   64  C   UNK     0       3.774  -2.570  -2.087  0.00  0.00           C+0
HETATM   65  O   UNK     0       3.517  -3.780  -2.037  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.511  -2.082  -3.188  0.00  0.00           O+0
HETATM   67  H   UNK     0      16.424  -0.667  -0.389  0.00  0.00           H+0
HETATM   68  H   UNK     0      15.072  -0.667  -1.570  0.00  0.00           H+0
HETATM   69  H   UNK     0      14.913   0.096   0.069  0.00  0.00           H+0
HETATM   70  H   UNK     0      15.504  -2.933  -0.363  0.00  0.00           H+0
HETATM   71  H   UNK     0      15.318  -2.116   1.176  0.00  0.00           H+0
HETATM   72  H   UNK     0      13.263  -3.469   0.498  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.207  -2.586  -1.087  0.00  0.00           H+0
HETATM   74  H   UNK     0      12.808  -1.168   1.579  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.511  -2.067   0.782  0.00  0.00           H+0
HETATM   76  H   UNK     0      12.970   0.150  -0.831  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.603  -0.815  -1.246  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.530   0.882   1.343  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.323  -0.083   0.507  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.484   1.306  -1.561  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.953   2.065  -0.995  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.658   3.416   0.621  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.058   4.155  -1.294  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.132   2.134  -0.708  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.181   3.506   0.396  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.735   0.133   2.319  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.816  -1.712   1.262  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.609  -1.031  -0.424  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.714  -2.863   0.220  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.423  -3.005   0.485  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.077  -0.217  -0.255  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.895   0.580   2.379  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.996   2.207  -0.028  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.435   2.305   1.710  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.009   3.143   0.557  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.004   1.498  -0.824  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.798  -1.262  -0.050  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.321  -0.689   0.970  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.422  -0.668   1.581  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.549  -0.375  -1.294  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.023  -1.907  -0.553  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.854  -0.012   0.954  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.404  -1.252  -0.228  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.286  -3.009   0.760  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.343  -2.028   1.859  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.200  -2.044   1.896  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.173   1.358  -0.629  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.804   3.834   1.116  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.042   4.681  -0.974  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.272   4.594  -1.095  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.292   3.275  -1.866  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.033   1.969  -1.297  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.296   2.668   0.604  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.550   0.045  -0.701  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.432   0.512   1.030  0.00  0.00           H+0
HETATM  116  H   UNK     0     -13.135   0.460  -0.561  0.00  0.00           H+0
HETATM  117  H   UNK     0     -12.925   0.917   1.130  0.00  0.00           H+0
HETATM  118  H   UNK     0     -12.308  -1.337   1.723  0.00  0.00           H+0
HETATM  119  H   UNK     0     -13.830  -1.274   0.862  0.00  0.00           H+0
HETATM  120  H   UNK     0     -12.043  -3.772   0.866  0.00  0.00           H+0
HETATM  121  H   UNK     0     -13.132   1.638  -2.583  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.141  -1.923  -2.428  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.289   0.444  -2.945  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.550  -0.241  -4.008  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.057  -1.181  -3.771  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.736  -2.926  -1.308  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.281  -1.574  -1.119  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.881  -0.038  -2.305  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.089  -1.613  -3.937  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   70   71                                             
CONECT    3    2    4   72   73                                             
CONECT    4    3    5   74   75                                             
CONECT    5    4    6   76   77                                             
CONECT    6    5    7   78   79                                             
CONECT    7    6    8   80   81                                             
CONECT    8    7    9   10   82                                             
CONECT    9    8   83                                                       
CONECT   10    8   11   84   85                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   86                                                  
CONECT   14   13   15   87   88                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   89                                                  
CONECT   18   17   19   62   90                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   91                                                  
CONECT   22   21   23   25   92                                             
CONECT   23   22   24   93   94                                             
CONECT   24   23   95                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   96                                                  
CONECT   28   27   29   59   97                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   98                                                  
CONECT   32   31   33   40   99                                             
CONECT   33   32   34  100  101                                             
CONECT   34   33   35  102  103                                             
CONECT   35   34   36  104  105                                             
CONECT   36   35   37   38                                                  
CONECT   37   36  106                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   32   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  107                                                  
CONECT   43   42   44   45  108                                             
CONECT   44   43  109  110  111                                             
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  112                                                  
CONECT   48   47   49   56  113                                             
CONECT   49   48   50  114  115                                             
CONECT   50   49   51  116  117                                             
CONECT   51   50   52  118  119                                             
CONECT   52   51   53   54                                                  
CONECT   53   52  120                                                       
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56   48   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56  121                                                       
CONECT   59   28   60   61  122                                             
CONECT   60   59  123  124  125                                             
CONECT   61   59  126                                                       
CONECT   62   18   63   64  127                                             
CONECT   63   62  128                                                       
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64  129                                                       
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    2                                                            
CONECT   72    3                                                            
CONECT   73    3                                                            
CONECT   74    4                                                            
CONECT   75    4                                                            
CONECT   76    5                                                            
CONECT   77    5                                                            
CONECT   78    6                                                            
CONECT   79    6                                                            
CONECT   80    7                                                            
CONECT   81    7                                                            
CONECT   82    8                                                            
CONECT   83    9                                                            
CONECT   84   10                                                            
CONECT   85   10                                                            
CONECT   86   13                                                            
CONECT   87   14                                                            
CONECT   88   14                                                            
CONECT   89   17                                                            
CONECT   90   18                                                            
CONECT   91   21                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   37                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   44                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   53                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
CONECT  123   60                                                            
CONECT  124   60                                                            
CONECT  125   60                                                            
CONECT  126   61                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
CONECT  129   66                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  256    0
END
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3D PDB for NP0020030 (Megapolibactin A)

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SMILES for NP0020030 (Megapolibactin A)
[H]ON(N=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])N=O)C([H])([H])[H])C(=O)O[H]
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INCHI for NP0020030 (Megapolibactin A)
InChI=1S/C36H63N11O19/c1-4-5-6-7-8-11-21(50)16-25(51)37-17-26(52)42-28(29(53)36(61)62)34(58)41-24(18-48)32(56)43-27(20(3)49)33(57)39-22(12-9-14-46(65)44-63)31(55)38-19(2)30(54)40-23(35(59)60)13-10-15-47(66)45-64/h19-24,27-29,48-50,53,65-66H,4-18H2,1-3H3,(H,37,51)(H,38,55)(H,39,57)(H,40,54)(H,41,58)(H,42,52)(H,43,56)(H,59,60)(H,61,62)/t19-,20+,21+,22+,23+,24-,27+,28+,29+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-2-{[(2S)-2-{[(2R)-2-{[(2R,3R)-2-{[(2S)-2-{[(2R,3R)-3-carboxy-2-[(2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-5-[hydroxy(nitroso)amino]pentylidene]amino}-1-hydroxypropylidene]amino}-5-[hydroxy(nitroso)amino]pentanoateGenerator
Chemical FormulaC36H63N11O19
Average Mass953.9580 Da
Monoisotopic Mass953.43017 Da
IUPAC Name(2R)-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-{2-[(3R)-3-hydroxydecanamido]acetamido}propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-[hydroxy(nitroso)amino]pentanamido]propanamido]-5-[hydroxy(nitroso)amino]pentanoic acid
Traditional Name(2R)-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-{2-[(3R)-3-hydroxydecanamido]acetamido}propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-[hydroxy(nitroso)amino]pentanamido]propanamido]-5-[hydroxy(nitroso)amino]pentanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@H]([C@@H](O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCN(O)N=O)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN(O)N=O)C(O)=O
InChI Identifier
InChI=1S/C36H63N11O19/c1-4-5-6-7-8-11-21(50)16-25(51)37-17-26(52)42-28(29(53)36(61)62)34(58)41-24(18-48)32(56)43-27(20(3)49)33(57)39-22(12-9-14-46(65)44-63)31(55)38-19(2)30(54)40-23(35(59)60)13-10-15-47(66)45-64/h19-24,27-29,48-50,53,65-66H,4-18H2,1-3H3,(H,37,51)(H,38,55)(H,39,57)(H,40,54)(H,41,58)(H,42,52)(H,43,56)(H,59,60)(H,61,62)/t19-,20+,21+,22+,23+,24-,27+,28+,29+/m0/s1
InChI KeyIJKDECQEZBZGBZ-HRUAGVTDSA-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
Paraburkholderia megapolitanaNPAtlas
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
logP-0.25ALOGPS
logP-5.3ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.14ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area465.02 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity221.88 m³·mol⁻¹ChemAxon
Polarizability93.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA025683  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References