NP-MRD: Showing NP-Card for Myriocin (NP0021522)

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Record Information

Version

2.0

Created at

2021-01-06 06:48:51 UTC

Updated at

2021-07-15 17:36:34 UTC

NP-MRD ID

NP0021522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myriocin

Provided By

NPAtlas

Description

Myriocin is found in Cordyceps heteropoda, Isaria sinclairii, Isaria Sinclairii ATCC 24400, Melanocarpus albomyces, Myriococcum, Myriococcum albomyces MRRL 3858 and Ophiocordyceps sinensis. Myriocin was first documented in 1972 (PMID: 5034807). Based on a literature review very few articles have been published on (E,2R,3S,4S)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105163D          

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M  END


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    0.6833    1.6420    0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1259    1.6104   -0.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5892    0.2241   -1.1658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4425    0.2187   -2.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7069    0.9358   -2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    1.4370   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    2.1629   -0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1756    1.3544    0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3769    2.0087    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2977   -0.0322   -0.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9254   -0.0131   -1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285   -1.0286    0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2566   -1.0253    1.8987 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4050   -0.7212    0.8464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1109   -0.7062   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927   -2.3666   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -3.2937    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475   -2.6335   -1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435   -0.3838    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3448    1.1658    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9737    0.5379    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9327    0.1463   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9848   -1.0619   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735   -2.0249   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9543   -2.2583    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   -0.0201   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106   -0.1966    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328   -2.2268   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -2.3892    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.5373   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170   -0.2033   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.8123    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.4346    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -0.3001    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    1.0987   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    1.3626    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    2.6874    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    1.8274   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    2.4274   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -0.3973   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.2917   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.7992   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    0.7894   -3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    1.0880   -2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    1.3080   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    3.1992   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    2.0954   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    1.3821    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    2.9911    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.3919   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -0.5289   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -0.2368    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.1607    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522   -1.5070    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5512    0.2287    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0235   -1.0436   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7455   -3.5032   -1.5499 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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
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 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  1  0  0  0
 19 59  1  0  0  0  0
 20 60  1  6  0  0  0
 21 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 28 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021522

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1

> <INCHI_KEY>
ZZIKIHCNFWXKDY-FMIVXFBMSA-N

> <FORMULA>
C21H39NO6

> <MOLECULAR_WEIGHT>
401.544

> <EXACT_MASS>
401.27773798

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83879984663663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.49207559138223794

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.285010142379651

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.062101214201654

> <JCHEM_PKA_STRONGEST_BASIC>
8.35018109458183

> <JCHEM_POLAR_SURFACE_AREA>
141.07999999999998

> <JCHEM_REFRACTIVITY>
109.37529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
    8.9461    0.2362    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -0.5279    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754   -1.5498   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845   -0.7352    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -1.6386   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312   -0.8660    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.1183    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -0.2167    2.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    0.7695    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    0.7536    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    1.6420    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.6104   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    0.2241   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    0.2187   -2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    0.9358   -2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    1.4370   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    2.1629   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756    1.3544    0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3769    2.0087    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2977   -0.0322   -0.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9254   -0.0131   -1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285   -1.0286    0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2566   -1.0253    1.8987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050   -0.7212    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1109   -0.7062   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927   -2.3666   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -3.2937    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475   -2.6335   -1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435   -0.3838    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3448    1.1658    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9737    0.5379    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9327    0.1463   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9848   -1.0619   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735   -2.0249   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9543   -2.2583    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   -0.0201   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106   -0.1966    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328   -2.2268   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -2.3892    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.5373   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170   -0.2033   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.8123    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.4346    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -0.3001    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    1.0987   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    1.3626    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    2.6874    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    1.8274   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    2.4274   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -0.3973   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.2917   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.7992   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    0.7894   -3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    1.0880   -2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    1.3080   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    3.1992   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    2.0954   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    1.3821    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    2.9911    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.3919   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -0.5289   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -0.2368    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.1607    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522   -1.5070    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5512    0.2287    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0235   -1.0436   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7455   -3.5032   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 22 26  1  6
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
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 14 52  1  0
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 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 20 60  1  6
 21 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 28 67  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.946   0.236   1.360  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.011  -0.528   0.058  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.875  -1.550  -0.039  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.585  -0.735   0.044  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.410  -1.639  -0.042  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.131  -0.866   0.029  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.911  -0.118   1.281  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.706  -0.217   2.187  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.748   0.770   1.509  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.887   0.754   0.254  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.683   1.642   0.427  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.126   1.610  -0.850  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.589   0.224  -1.166  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.442   0.219  -2.387  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.707   0.936  -2.144  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.097   1.437  -0.986  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.398   2.163  -0.807  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.176   1.354   0.242  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.377   2.009   0.421  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.298  -0.032  -0.295  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.925  -0.013  -1.538  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.928  -1.029   0.616  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.257  -1.025   1.899  0.00  0.00           N+0
HETATM   24  C   UNK     0      -7.405  -0.721   0.846  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.111  -0.706  -0.342  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.793  -2.367  -0.025  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.167  -3.294   0.547  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.348  -2.634  -1.264  0.00  0.00           O+0
HETATM   29  H   UNK     0       8.543  -0.384   2.186  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.345   1.166   1.208  0.00  0.00           H+0
HETATM   31  H   UNK     0       9.974   0.538   1.644  0.00  0.00           H+0
HETATM   32  H   UNK     0       8.933   0.146  -0.821  0.00  0.00           H+0
HETATM   33  H   UNK     0       9.985  -1.062  -0.023  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.973  -2.025  -1.038  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.954  -2.258   0.787  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.573  -0.020  -0.806  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.611  -0.197   1.001  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.433  -2.227  -1.006  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.374  -2.389   0.781  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.231  -1.537  -0.126  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.117  -0.203  -0.868  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.022   1.812   1.709  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.096   0.435   2.334  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.507  -0.300   0.156  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.433   1.099  -0.645  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.077   1.363   1.309  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.075   2.687   0.517  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.658   1.827  -1.686  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.823   2.427  -0.984  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.320  -0.397  -1.426  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.059  -0.292  -0.301  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.603  -0.799  -2.806  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.876   0.789  -3.177  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.418   1.088  -2.979  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.499   1.308  -0.107  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.259   3.199  -0.488  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.970   2.095  -1.761  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.550   1.382   1.159  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.307   2.991   0.326  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.239  -0.392  -0.467  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.422  -0.529  -2.193  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.541  -0.237   2.488  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.247  -1.161   1.768  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.852  -1.507   1.514  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.551   0.229   1.360  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.024  -1.044  -0.228  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.745  -3.503  -1.550  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6   38   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   42   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   10   12   46   47                                             
CONECT   12   11   13   48   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   13   15   52   53                                             
CONECT   15   14   16   54                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   20   58                                             
CONECT   19   18   59                                                       
CONECT   20   18   21   22   60                                             
CONECT   21   20   61                                                       
CONECT   22   20   23   24   26                                             
CONECT   23   22   62   63                                                  
CONECT   24   22   25   64   65                                             
CONECT   25   24   66                                                       
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   67                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   28                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  132    0
END

RDKit          3D

67 66  0  0  0  0  0  0  0  0999 V2000
    8.9461    0.2362    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -0.5279    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754   -1.5498   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845   -0.7352    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -1.6386   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312   -0.8660    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.1183    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -0.2167    2.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    0.7695    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    0.7536    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    1.6420    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.6104   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    0.2241   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    0.2187   -2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    0.9358   -2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    1.4370   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    2.1629   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756    1.3544    0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3769    2.0087    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2977   -0.0322   -0.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9254   -0.0131   -1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285   -1.0286    0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2566   -1.0253    1.8987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050   -0.7212    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1109   -0.7062   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927   -2.3666   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -3.2937    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475   -2.6335   -1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435   -0.3838    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3448    1.1658    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9737    0.5379    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9327    0.1463   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9848   -1.0619   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735   -2.0249   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9543   -2.2583    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   -0.0201   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106   -0.1966    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328   -2.2268   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -2.3892    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.5373   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170   -0.2033   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.8123    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.4346    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -0.3001    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    1.0987   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    1.3626    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    2.6874    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    1.8274   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    2.4274   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -0.3973   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.2917   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.7992   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    0.7894   -3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    1.0880   -2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    1.3080   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    3.1992   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    2.0954   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    1.3821    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    2.9911    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.3919   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -0.5289   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -0.2368    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.1607    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522   -1.5070    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5512    0.2287    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0235   -1.0436   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7455   -3.5032   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 22 26  1  6
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 20 60  1  6
 21 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 28 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(e,2R,3S,4S)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoate	Generator
(6E)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoate	Generator

Chemical Formula

C₂₁H₃₉NO₆

Average Mass

401.5440 Da

Monoisotopic Mass

401.27774 Da

IUPAC Name

(6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

Traditional Name

(6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(=O)CCCCCC\C=C\CC(O)C(O)C(N)(CO)C(O)=O

InChI Identifier

InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+

InChI Key

ZZIKIHCNFWXKDY-FMIVXFBMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cordyceps heteropoda	Fungi	KNApSAcK
Isaria sinclairii	LOTUS Database	35616633
Isaria Sinclairii ATCC 24400	-	KNApSAcK
Melanocarpus albomyces	LOTUS Database	35616633
Myriococcum	NPAtlas	5034807
Myriococcum albomyces MRRL 3858	Fungi	KNApSAcK
Ophiocordyceps sinensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.3	ALOGPS
logP	0.49	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.06	ChemAxon
pKa (Strongest Basic)	8.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.08 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	109.38 m³·mol⁻¹	ChemAxon
Polarizability	46.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016412

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11654743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6184440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kluepfel D, Bagli J, Baker H, Charest MP, Kudelski A: Myriocin, a new antifungal antibiotic from Myriococcum albomyces. J Antibiot (Tokyo). 1972 Feb;25(2):109-15. doi: 10.7164/antibiotics.25.109. [PubMed:5034807 ]

Showing NP-Card for Myriocin (NP0021522)

MOL for NP0021522 (Myriocin)

3D MOL for NP0021522 (Myriocin)

3D SDF for NP0021522 (Myriocin)

3D-SDF for NP0021522 (Myriocin)

PDB for NP0021522 (Myriocin)

3D PDB for NP0021522 (Myriocin)

SMILES for NP0021522 (Myriocin)

INCHI for NP0021522 (Myriocin)

Structure for NP0021522 (Myriocin)

3D Structure for NP0021522 (Myriocin)