NP-MRD: Showing NP-Card for Sagamicin (NP0021401)

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Record Information

Version

2.0

Created at

2021-01-06 06:39:16 UTC

Updated at

2021-07-15 17:36:15 UTC

NP-MRD ID

NP0021401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sagamicin

Provided By

NPAtlas

Description

Micronomicin belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Sagamicin is found in Micromonospora. Sagamicin was first documented in 1974 (PMID: 4457527). Based on a literature review very few articles have been published on Micronomicin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105153D          

 73 75  0  0  0  0            999 V2000
   -7.6801   -0.6634    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8618   -1.5196    1.0171 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5404   -0.9564    0.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5690    0.3091    0.0265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0744    0.0664   -1.3739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1988   -0.9578   -2.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7241   -0.7710   -1.7912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1547   -0.2105   -3.0023 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3631   -0.0197   -0.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1959    0.7058   -0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.3718    0.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9894    1.6271    0.9830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2483    2.1144    1.4925 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4342    2.6597    0.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
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 28 70  1  1  0  0  0
 29 71  1  0  0  0  0
 30 72  1  6  0  0  0
 31 73  1  0  0  0  0
M  END

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
   -7.6801   -0.6634    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8618   -1.5196    1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  9 47  1  1
 11 48  1  1
 12 49  1  1
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  1
 19 58  1  1
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  1
 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  1
 29 71  1  0
 30 72  1  6
 31 73  1  0
M  END


  Mrv1652306242105153D          

 73 75  0  0  0  0            999 V2000
   -7.6801   -0.6634    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8618   -1.5196    1.0171 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5404   -0.9564    0.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5690    0.3091    0.0265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0744    0.0664   -1.3739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1988   -0.9578   -2.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7241   -0.7710   -1.7912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1547   -0.2105   -3.0023 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3631   -0.0197   -0.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1959    0.7058   -0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.3718    0.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9894    1.6271    0.9830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2483    2.1144    1.4925 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4342    2.6597    0.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0393    2.3025   -0.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7527    2.9998    0.8989 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.2469    0.8121   -0.1375 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2953    0.5370   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -0.1081   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5341   -1.3221   -1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -2.1671   -0.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8008   -1.5326   -0.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3265   -1.3002   -1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409   -2.3430    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -0.1947    0.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2759   -0.2678    1.6473 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.2766   -0.9577    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6640   -0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0111    0.8770   -1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    0.0414   -0.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3165   -1.3126   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    0.8710   -0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5490   -0.3192    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0569    0.1756    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788   -1.2010    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090   -2.4110    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -0.6883    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879   -1.7251    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239    1.0594    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    1.0192   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175   -0.3231   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -1.9651   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506   -0.9682   -3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -1.8046   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    0.4439   -3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    0.3138   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475   -0.6901    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -0.4244    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    1.4152    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    2.5936    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    2.8417    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005    2.5674   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    3.6809    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    2.7560   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    3.4555    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    2.4405    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.4848    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -0.3224    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -3.1130   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -2.3692    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -0.3891   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -2.1654   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279   -1.2592   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -2.3445   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208    0.3672    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    0.6961    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973   -0.8471    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -0.5570    3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -2.0412    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    1.6214    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.1235   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.1620   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -1.6446    0.3986 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  1  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32  4  1  0  0  0  0
 30 11  1  0  0  0  0
 28 19  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  1  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  1  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  1  0  0  0
 11 48  1  1  0  0  0
 12 49  1  1  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  6  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  1  0  0  0
 19 58  1  1  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 23 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
 25 65  1  1  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  1  0  0  0
 29 71  1  0  0  0  0
 30 72  1  6  0  0  0
 31 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021401

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/t9-,10+,11+,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1

> <INCHI_KEY>
DNYGXMICFMACRA-UHFFFAOYSA-N

> <FORMULA>
C20H41N5O7

> <MOLECULAR_WEIGHT>
463.576

> <EXACT_MASS>
463.30059868

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
49.44613725968103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-{[(1S,2S,3R,4R,6R)-4,6-diamino-3-{[(2R,3R,6S)-3-amino-6-[(methylamino)methyl]oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-3.5537305539999995

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.159314888955901

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.548824540405306

> <JCHEM_PKA_STRONGEST_BASIC>
10.062735189141732

> <JCHEM_POLAR_SURFACE_AREA>
199.72999999999996

> <JCHEM_REFRACTIVITY>
113.60189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-2-{[(1S,2S,3R,4R,6R)-4,6-diamino-3-{[(2R,3R,6S)-3-amino-6-[(methylamino)methyl]oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
   -7.6801   -0.6634    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8618   -1.5196    1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -0.9564    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    0.3091    0.0265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0744    0.0664   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -0.9578   -2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -0.7710   -1.7912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1547   -0.2105   -3.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.0197   -0.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1959    0.7058   -0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.3718    0.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9894    1.6271    0.9830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2483    2.1144    1.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    2.6597    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    2.3025   -0.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7527    2.9998    0.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.8121   -0.1375 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2953    0.5370   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -0.1081   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5341   -1.3221   -1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -2.1671   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -1.5326   -0.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3265   -1.3002   -1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409   -2.3430    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -0.1947    0.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2759   -0.2678    1.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766   -0.9577    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6640   -0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0111    0.8770   -1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    0.0414   -0.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3165   -1.3126   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    0.8710   -0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5490   -0.3192    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0569    0.1756    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788   -1.2010    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090   -2.4110    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -0.6883    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879   -1.7251    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239    1.0594    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    1.0192   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175   -0.3231   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -1.9651   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506   -0.9682   -3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -1.8046   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    0.4439   -3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    0.3138   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475   -0.6901    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -0.4244    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    1.4152    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    2.5936    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    2.8417    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005    2.5674   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    3.6809    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    2.7560   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    3.4555    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    2.4405    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.4848    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -0.3224    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -3.1130   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -2.3692    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -0.3891   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -2.1654   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279   -1.2592   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -2.3445   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208    0.3672    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    0.6961    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973   -0.8471    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -0.5570    3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -2.0412    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    1.6214    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.1235   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.1620   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -1.6446    0.3986 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  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  1
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
  9 32  1  0
 32  4  1  0
 30 11  1  0
 28 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  9 47  1  1
 11 48  1  1
 12 49  1  1
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  1
 19 58  1  1
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  1
 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  1
 29 71  1  0
 30 72  1  6
 31 73  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      -7.680  -0.663   1.864  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.862  -1.520   1.017  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.540  -0.956   0.850  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.569   0.309   0.027  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.074   0.066  -1.374  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.199  -0.958  -2.014  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.724  -0.771  -1.791  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.155  -0.211  -3.002  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.363  -0.020  -0.575  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.196   0.706  -0.792  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.203   0.372   0.125  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.989   1.627   0.983  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.248   2.114   1.492  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.434   2.660   0.025  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.039   2.303  -0.151  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.753   3.000   0.899  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.247   0.812  -0.138  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.295   0.537  -1.011  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.344  -0.108  -0.403  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.534  -1.322  -1.038  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.422  -2.167  -0.423  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.801  -1.533  -0.401  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.327  -1.300  -1.802  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.641  -2.343   0.341  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.670  -0.195   0.273  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.276  -0.268   1.647  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.277  -0.958   2.428  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.644   0.664  -0.487  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.011   0.877  -1.788  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.047   0.041  -0.627  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.317  -1.313  -0.415  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.315   0.871  -0.120  0.00  0.00           O+0
HETATM   33  H   UNK     0      -8.549  -0.319   1.272  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.057   0.176   2.259  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.079  -1.201   2.748  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.709  -2.411   1.581  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.152  -0.688   1.851  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.888  -1.725   0.410  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.224   1.059   0.500  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.960   1.019  -1.923  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.117  -0.323  -1.387  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.543  -1.965  -1.643  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.451  -0.968  -3.109  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.281  -1.805  -1.704  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.789   0.444  -3.493  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.263   0.314  -2.810  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.147  -0.690   0.304  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.546  -0.424   0.829  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.271   1.415   1.801  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.033   2.594   2.406  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.631   2.842   0.869  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.901   2.567  -0.968  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.509   3.681   0.450  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.351   2.756  -1.116  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.622   3.455   0.564  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.877   2.441   1.764  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.429   0.485   0.888  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.142  -0.322   0.680  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.435  -3.113  -1.028  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.110  -2.369   0.610  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.965  -0.389  -1.807  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.971  -2.165  -2.067  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.528  -1.259  -2.565  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.549  -2.345  -0.026  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.621   0.367   0.229  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.176   0.696   2.026  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.297  -0.847   2.006  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.330  -0.557   3.466  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.019  -2.041   2.556  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.609   1.621   0.043  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.209   1.123  -2.327  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.072   0.162  -1.724  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.160  -1.645   0.399  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   36                                                  
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   32   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8    9   44                                             
CONECT    8    7   45   46                                                  
CONECT    9    7   10   32   47                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   30   48                                             
CONECT   12   11   13   14   49                                             
CONECT   13   12   50   51                                                  
CONECT   14   12   15   52   53                                             
CONECT   15   14   16   17   54                                             
CONECT   16   15   55   56                                                  
CONECT   17   15   18   30   57                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   28   58                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   59   60                                             
CONECT   22   21   23   24   25                                             
CONECT   23   22   61   62   63                                             
CONECT   24   22   64                                                       
CONECT   25   22   26   28   65                                             
CONECT   26   25   27   66                                                  
CONECT   27   26   67   68   69                                             
CONECT   28   25   29   19   70                                             
CONECT   29   28   71                                                       
CONECT   30   17   31   11   72                                             
CONECT   31   30   73                                                       
CONECT   32    9    4                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END

RDKit          3D

73 75  0  0  0  0  0  0  0  0999 V2000
   -7.6801   -0.6634    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8618   -1.5196    1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -0.9564    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    0.3091    0.0265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0744    0.0664   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -0.9578   -2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -0.7710   -1.7912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1547   -0.2105   -3.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.0197   -0.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1959    0.7058   -0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.3718    0.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9894    1.6271    0.9830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2483    2.1144    1.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    2.6597    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    2.3025   -0.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7527    2.9998    0.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.8121   -0.1375 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2953    0.5370   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -0.1081   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5341   -1.3221   -1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -2.1671   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -1.5326   -0.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3265   -1.3002   -1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409   -2.3430    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -0.1947    0.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2759   -0.2678    1.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766   -0.9577    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6640   -0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0111    0.8770   -1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    0.0414   -0.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3165   -1.3126   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    0.8710   -0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5490   -0.3192    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0569    0.1756    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788   -1.2010    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090   -2.4110    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -0.6883    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879   -1.7251    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239    1.0594    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    1.0192   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175   -0.3231   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -1.9651   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506   -0.9682   -3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -1.8046   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    0.4439   -3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    0.3138   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475   -0.6901    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -0.4244    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    1.4152    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    2.5936    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    2.8417    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005    2.5674   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    3.6809    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    2.7560   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    3.4555    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    2.4405    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.4848    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -0.3224    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -3.1130   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -2.3692    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -0.3891   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -2.1654   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279   -1.2592   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -2.3445   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208    0.3672    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    0.6961    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973   -0.8471    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -0.5570    3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -2.0412    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    1.6214    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.1235   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.1620   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -1.6446    0.3986 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  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  1
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
  9 32  1  0
 32  4  1  0
 30 11  1  0
 28 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  9 47  1  1
 11 48  1  1
 12 49  1  1
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  1
 19 58  1  1
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  1
 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  1
 29 71  1  0
 30 72  1  6
 31 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₄₁N₅O₇

Average Mass

463.5760 Da

Monoisotopic Mass

463.30060 Da

IUPAC Name

(2R,3R,4R,5R)-2-{[(1S,2S,3R,4R,6R)-4,6-diamino-3-{[(2R,3R,6S)-3-amino-6-[(methylamino)methyl]oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

Traditional Name

(2R,3R,4R,5R)-2-{[(1S,2S,3R,4R,6R)-4,6-diamino-3-{[(2R,3R,6S)-3-amino-6-[(methylamino)methyl]oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

CAS Registry Number

Not Available

SMILES

CNCC1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1

InChI Identifier

InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3

InChI Key

DNYGXMICFMACRA-UHFFFAOYSA-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
Micromonospora	NPAtlas	4457527

Species Where Detected

Species Name	Source	Reference
Micromonospora sagamiensis var. nonreducans nov. sp. MK 62	KNApSAcK Database	22123792
Micromonospora strain MK 65	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	-1.8	ALOGPS
logP	-3.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	10.06	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	199.73 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.6 m³·mol⁻¹	ChemAxon
Polarizability	49.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA010740

HMDB ID

HMDB0254707

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018016

Chemspider ID

2617070

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Micronomicin

METLIN ID

Not Available

PubChem Compound

3371532

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Okachi R, Kawamoto I, Takasawa S, Yamamoto M, Sato S: A new antibiotic XK-62-2 (Sagamicin). I. Isolation, physicochemical and antibacterial properties. J Antibiot (Tokyo). 1974 Oct;27(10):793-800. doi: 10.7164/antibiotics.27.793. [PubMed:4457527 ]

Showing NP-Card for Sagamicin (NP0021401)

MOL for NP0021401 (Sagamicin)

3D MOL for NP0021401 (Sagamicin)

3D SDF for NP0021401 (Sagamicin)

3D-SDF for NP0021401 (Sagamicin)

PDB for NP0021401 (Sagamicin)

3D PDB for NP0021401 (Sagamicin)

SMILES for NP0021401 (Sagamicin)

INCHI for NP0021401 (Sagamicin)

Structure for NP0021401 (Sagamicin)

3D Structure for NP0021401 (Sagamicin)