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Showing NP-Card for Muraymycin C3 (NP0004319)

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Record Information
Version2.0
Created at2020-12-09 01:49:01 UTC
Updated at2021-07-15 16:48:52 UTC
NP-MRD IDNP0004319
Secondary Accession NumbersNone
Natural Product Identification
Common NameMuraymycin C3
Provided ByNPAtlasNPAtlas Logo
Description(2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-2-hydroxy-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Muraymycin C3 is found in Streptomyces sp. Based on a literature review very few articles have been published on (2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-2-hydroxy-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004319 (Muraymycin C3)


  Mrv1652307012117523D          

125128  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004319 (Muraymycin C3)

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
   11.4224    3.9626   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    2.6280   -1.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7278    1.8627   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602    2.8317   -1.9823 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004319 (Muraymycin C3)


  Mrv1652307012117523D          

125128  0  0  0  0            999 V2000
   11.4224    3.9626   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    2.6280   -1.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7278    1.8627   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602    2.8317   -1.9823 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6603    1.5451   -2.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    1.0613   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    1.8922   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   -0.2028   -1.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.8640   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8578   -0.9998   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -0.5346   -2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4472   -1.7464   -1.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5880   -0.5673   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    0.5091   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2959    3.6322    3.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1863    4.9887    3.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7751    5.7221    4.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590    5.0689    5.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    5.7323    6.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5740    3.7275    5.4685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827    3.0297    4.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0584    1.7953    4.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260    3.5669    0.7425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6194    4.1649    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0083    2.4530   -0.1947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9353    2.3525   -1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -3.0662   -1.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6480   -4.0031   -1.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -3.7105    0.0698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6780   -2.9818    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -5.0522   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651   -0.2740    0.8675 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5513   -0.4835    1.4413 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7659   -1.9381    1.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7098   -2.3717    2.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -1.8583    2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -2.4574    3.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.7948    1.8014 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1419    3.6800   -3.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5656    3.2514   -4.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738    4.9514   -3.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800    3.7904   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    4.3372   -2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6707    4.6560   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2284    2.0444   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7606    1.6471    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1830    2.4932    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1511    0.9194   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8207    3.3971   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    0.9346   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105   -0.7242   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -1.9336   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -2.0423    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -1.5862   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -1.4095   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.0725    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    1.4847   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.4764   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253    0.0079   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -0.0783    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -1.4479   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -1.3102    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408    1.3665   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    3.0534    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398   -0.6238    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4559   -2.0474    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3561   -2.8815   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5771   -1.3544   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2229   -2.2972   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2186   -3.7439   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4465   -4.2755   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -3.5660   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322   -4.5905   -2.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9114   -5.1142   -4.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5461   -5.8699   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1462    0.8143    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8004    2.5905    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403    5.4865    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930    6.8025    4.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348    3.2164    6.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6068    4.3096    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9195    3.8483   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164    2.6038   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5601    1.8212   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -3.0220   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -3.6359   -2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -3.9719    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -3.5487    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -1.9156    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -3.0242    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689   -4.9083   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -5.5792   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -5.7169    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    0.8378    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.1639    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3490   -0.3495    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669   -1.9736    2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705   -2.6105    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -2.8345    4.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -2.5325    3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -0.3680    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    5.7088   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64125  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004319

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])C1([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H61N11O16/c1-14(2)21(33(56)57)46-36(60)47-22(16-6-10-42-35(39)43-16)31(55)45-23(25(51)15(3)4)30(54)41-9-5-8-40-24(34(58)59)28(63-20-12-17(49)18(13-38)62-20)29-26(52)27(53)32(64-29)48-11-7-19(50)44-37(48)61/h7,11,14-18,20-29,32,40,49,51-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,45,55)(H,56,57)(H,58,59)(H3,39,42,43)(H,44,50,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29-,32+/m0/s1

> <INCHI_KEY>
HPUSNUZVHJNLRH-KBRLUSQLSA-N

> <FORMULA>
C37H61N11O16

> <MOLECULAR_WEIGHT>
915.956

> <EXACT_MASS>
915.429774928

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
92.31874878027966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-hydroxy-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-10.050759078400793

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.3153329457430285

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3860177625388173

> <JCHEM_PKA_STRONGEST_BASIC>
10.634834109430047

> <JCHEM_POLAR_SURFACE_AREA>
420.41

> <JCHEM_REFRACTIVITY>
213.3113000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-hydroxy-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004319 (Muraymycin C3)

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
   11.4224    3.9626   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    2.6280   -1.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7278    1.8627   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602    2.8317   -1.9823 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6603    1.5451   -2.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    1.0613   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    1.8922   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   -0.2028   -1.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.8640   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8578   -0.9998   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -0.5346   -2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -1.6211   -0.5977 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -1.7464   -1.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5880   -0.5673   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    0.5091   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -0.5359   -1.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    0.6854   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    0.4965   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.4205    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -0.6202    0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004319 (Muraymycin C3)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.422   3.963  -1.402  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.725   2.628  -1.604  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.728   1.863  -0.302  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.260   2.832  -1.982  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.660   1.545  -2.147  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.678   1.061  -1.183  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.475   1.892  -0.266  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.088  -0.203  -1.353  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.146  -0.864  -0.497  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.858  -1.000  -1.167  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.731  -0.535  -2.331  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.726  -1.621  -0.598  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.447  -1.746  -1.256  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.588  -0.567  -1.043  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.203   0.509  -0.749  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.175  -0.536  -1.136  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.569   0.685  -0.944  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.064   0.497  -0.997  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.483  -0.421   0.155  0.00  0.00           C+0
HETATM   20  N   UNK     0      -3.887  -0.620   0.162  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.670   0.596   0.461  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.280   1.036   1.810  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.653   0.273   2.583  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.557   2.314   2.340  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.160   0.166   0.409  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.315  -0.339  -0.892  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.508  -1.713  -0.905  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.872  -2.142  -1.375  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.484  -2.975  -2.607  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.436  -3.916  -2.896  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.176  -3.558  -2.091  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.367  -4.235  -3.171  0.00  0.00           C+0
HETATM   33  N   UNK     0      -6.112  -5.426  -3.582  0.00  0.00           N+0
HETATM   34  O   UNK     0      -5.558  -2.405  -1.601  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.116   1.247   0.708  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.964   1.710   2.004  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.720   2.883   2.053  0.00  0.00           C+0
HETATM   38  N   UNK     0      -7.296   3.632   3.210  0.00  0.00           N+0
HETATM   39  C   UNK     0      -7.186   4.989   3.184  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.775   5.722   4.285  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.459   5.069   5.465  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.085   5.732   6.470  0.00  0.00           O+0
HETATM   43  N   UNK     0      -6.574   3.728   5.468  0.00  0.00           N+0
HETATM   44  C   UNK     0      -6.983   3.030   4.369  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.058   1.795   4.471  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.426   3.567   0.743  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.619   4.165   0.320  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.008   2.453  -0.195  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.935   2.353  -1.222  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.807  -3.066  -1.253  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.648  -4.003  -1.944  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.552  -3.711   0.070  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.678  -2.982   1.015  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.868  -5.052  -0.254  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.165  -0.274   0.868  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.551  -0.484   1.441  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.766  -1.938   1.866  0.00  0.00           C+0
HETATM   58  N   UNK     0       6.710  -2.372   2.690  0.00  0.00           N+0
HETATM   59  C   UNK     0       5.509  -1.858   2.670  0.00  0.00           C+0
HETATM   60  N   UNK     0       4.606  -2.457   3.592  0.00  0.00           N+0
HETATM   61  N   UNK     0       5.186  -0.795   1.801  0.00  0.00           N+0
HETATM   62  C   UNK     0       9.142   3.680  -3.186  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.566   3.251  -4.199  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.674   4.951  -3.182  0.00  0.00           O+0
HETATM   65  H   UNK     0      12.180   3.790  -0.612  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.931   4.337  -2.295  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.671   4.656  -0.987  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.228   2.044  -2.397  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.761   1.647   0.053  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.183   2.493   0.459  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.151   0.919  -0.420  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.821   3.397  -1.120  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.890   0.935  -2.929  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.410  -0.724  -2.251  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.583  -1.934  -0.411  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.784  -2.042   0.348  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.755  -1.586  -2.379  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.336  -1.410  -1.347  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.317   1.073   0.080  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.282   1.485  -1.659  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.531   1.476  -0.802  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.425   0.008  -1.911  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.031  -0.078   1.104  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.022  -1.448  -0.009  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.140  -1.310   0.898  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.441   1.367  -0.264  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.969   3.053   1.926  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.240  -0.624   1.178  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.456  -2.047   0.174  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.356  -2.882  -0.687  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.577  -1.354  -1.585  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.223  -2.297  -3.454  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.219  -3.744  -2.280  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.447  -4.276  -1.286  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.230  -3.566  -4.036  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.432  -4.590  -2.714  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.911  -5.114  -4.195  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.546  -5.870  -2.741  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.146   0.814   0.604  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.800   2.591   2.103  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.440   5.487   2.258  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.693   6.803   4.249  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.335   3.216   6.364  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.607   4.310   0.859  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.919   3.848  -0.547  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.016   2.604  -0.638  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.560   1.821  -1.982  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.886  -3.022  -1.869  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.848  -3.636  -2.848  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.518  -3.972   0.581  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.637  -3.549   1.984  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.919  -1.916   1.179  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.362  -3.024   0.637  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.169  -4.908  -0.570  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.392  -5.579  -1.055  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.870  -5.717   0.647  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.013   0.838   0.770  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.740   0.164   2.319  0.00  0.00           H+0
HETATM  119  H   UNK     0       8.349  -0.350   0.654  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.767  -1.974   2.364  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.870  -2.611   0.985  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.916  -2.834   4.530  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.601  -2.533   3.338  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.257  -0.368   1.839  0.00  0.00           H+0
HETATM  125  H   UNK     0       9.265   5.709  -2.637  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3    4   68                                             
CONECT    3    2   69   70   71                                             
CONECT    4    2    5   62   72                                             
CONECT    5    4    6   73                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   74                                                  
CONECT    9    8   10   55   75                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   76                                                  
CONECT   13   12   14   50   77                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   78                                                  
CONECT   17   16   18   79   80                                             
CONECT   18   17   19   81   82                                             
CONECT   19   18   20   83   84                                             
CONECT   20   19   21   85                                                  
CONECT   21   20   22   25   86                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   87                                                       
CONECT   25   21   26   35   88                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   34   89                                             
CONECT   28   27   29   90   91                                             
CONECT   29   28   30   31   92                                             
CONECT   30   29   93                                                       
CONECT   31   29   32   34   94                                             
CONECT   32   31   33   95   96                                             
CONECT   33   32   97   98                                                  
CONECT   34   31   27                                                       
CONECT   35   25   36   48   99                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   46  100                                             
CONECT   38   37   39   44                                                  
CONECT   39   38   40  101                                                  
CONECT   40   39   41  102                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  103                                                  
CONECT   44   43   45   38                                                  
CONECT   45   44                                                            
CONECT   46   37   47   48  104                                             
CONECT   47   46  105                                                       
CONECT   48   46   49   35  106                                             
CONECT   49   48  107                                                       
CONECT   50   13   51   52  108                                             
CONECT   51   50  109                                                       
CONECT   52   50   53   54  110                                             
CONECT   53   52  111  112  113                                             
CONECT   54   52  114  115  116                                             
CONECT   55    9   56   61  117                                             
CONECT   56   55   57  118  119                                             
CONECT   57   56   58  120  121                                             
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59  122  123                                                  
CONECT   61   59   55  124                                                  
CONECT   62    4   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62  125                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   35                                                            
CONECT  100   37                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   43                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   54                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   56                                                            
CONECT  120   57                                                            
CONECT  121   57                                                            
CONECT  122   60                                                            
CONECT  123   60                                                            
CONECT  124   61                                                            
CONECT  125   64                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  256    0
END
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3D PDB for NP0004319 (Muraymycin C3)

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SMILES for NP0004319 (Muraymycin C3)
[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])C1([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0004319 (Muraymycin C3)
InChI=1S/C37H61N11O16/c1-14(2)21(33(56)57)46-36(60)47-22(16-6-10-42-35(39)43-16)31(55)45-23(25(51)15(3)4)30(54)41-9-5-8-40-24(34(58)59)28(63-20-12-17(49)18(13-38)62-20)29-26(52)27(53)32(64-29)48-11-7-19(50)44-37(48)61/h7,11,14-18,20-29,32,40,49,51-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,45,55)(H,56,57)(H,58,59)(H3,39,42,43)(H,44,50,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29-,32+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-2-hydroxy-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoateGenerator
Chemical FormulaC37H61N11O16
Average Mass915.9560 Da
Monoisotopic Mass915.42977 Da
IUPAC Name(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-hydroxy-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
Traditional Name(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-hydroxy-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@@H]([C@H](O[C@H]1C[C@H](O)[C@@H](CN)O1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)C(O)=O
InChI Identifier
InChI=1S/C37H61N11O16/c1-14(2)21(33(56)57)46-36(60)47-22(16-6-10-42-35(39)43-16)31(55)45-23(25(51)15(3)4)30(54)41-9-5-8-40-24(34(58)59)28(63-20-12-17(49)18(13-38)62-20)29-26(52)27(53)32(64-29)48-11-7-19(50)44-37(48)61/h7,11,14-18,20-29,32,40,49,51-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,45,55)(H,56,57)(H,58,59)(H3,39,42,43)(H,44,50,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29-,32+/m0/s1
InChI KeyHPUSNUZVHJNLRH-KBRLUSQLSA-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
Streptomyces sp.NPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentDipeptides  
Alternative Parents
Substituents
  • Alpha-dipeptide
    • 

  • Glycosyl-amino-acid
    • 

  • Leucine or derivatives
    • 

  • N-carbamoyl-alpha-amino acid or derivatives
    • 

  • N-carbamoyl-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Valine or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Beta amino acid or derivatives
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • L-alpha-amino acid
    • 

  • Alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • N-substituted-alpha-amino acid
    • 

  • Amino saccharide
    • 

  • Pyrimidone
    • 

  • 1,3-diazinane
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty amide
    • 

  • Hydropyrimidine
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Pyrimidine
    • 

  • Tetrahydrofuran
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Guanidine
    • 

  • Amino acid
    • 

  • Amino acid or derivatives
    • 

  • Lactam
    • 

  • Urea
    • 

  • Secondary alcohol
    • 

  • Carbonic acid derivative
    • 

  • Secondary aliphatic amine
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Carboxylic acid
    • 

  • Secondary amine
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Carboximidamide
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Imine
    • 

  • Primary amine
    • 

  • Amine
    • 

  • Primary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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-2.3ALOGPS
logP-10ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.39ChemAxon
pKa (Strongest Basic)10.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area420.41 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity213.31 m³·mol⁻¹ChemAxon
Polarizability92.32 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA012428  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442673  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139586553  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References