Showing metabocard for 4-O-phosphohygromycin B (MMDBc0055537)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:58:22 UTC
Update Date2022-08-12 20:09:24 UTC
Metabolite IDMMDBc0055537
Metabolite Identification
Common Name4-O-phosphohygromycin B
Description4-O-phosphohygromycin B(1+) belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review a significant number of articles have been published on 4-O-phosphohygromycin B(1+).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecea3d1038>


  Mrv1652306172221582D          

 55 58  0  0  1  0            999 V2000
    8.4759   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0470    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7614   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3325    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1110   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1110    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0470   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0470   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6180    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6180    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3325   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3485    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1904   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8735    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318   -0.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   -1.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  1  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  1  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
  5 21  1  6  0  0  0
 22  6  1  0  0  0  0
 23  1  1  0  0  0  0
  7 23  1  6  0  0  0
 24  3  1  0  0  0  0
 25  4  1  0  0  0  0
  9 26  1  6  0  0  0
 10 27  1  1  0  0  0
 11 28  1  1  0  0  0
 12 29  1  1  0  0  0
 18 30  1  1  0  0  0
 34  8  1  0  0  0  0
 34 19  1  0  0  0  0
 15 35  1  6  0  0  0
 19 35  1  1  0  0  0
 36 13  1  0  0  0  0
 36 20  1  0  0  0  0
 37 16  1  0  0  0  0
 20 37  1  1  0  0  0
 38 17  1  0  0  0  0
 38 20  1  0  0  0  0
 14 39  1  1  0  0  0
 40 31  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  2  0  0  0  0
 40 39  1  0  0  0  0
  5 41  1  1  0  0  0
 42  6  1  0  0  0  0
  7 43  1  1  0  0  0
  8 44  1  6  0  0  0
  9 45  1  6  0  0  0
 10 46  1  6  0  0  0
 11 47  1  6  0  0  0
 12 48  1  6  0  0  0
 13 49  1  6  0  0  0
 14 50  1  6  0  0  0
 15 51  1  1  0  0  0
 16 52  1  6  0  0  0
 17 53  1  6  0  0  0
 18 54  1  1  0  0  0
 19 55  1  6  0  0  0
M  CHG  1  21   1
M  END
Download

3D MOL for #<Metabolite:0x00007fecea3d1038>

Download
3D SDF for #<Metabolite:0x00007fecea3d1038>

  Mrv1652306172221582D          

 55 58  0  0  1  0            999 V2000
    8.4759   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0470    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7614   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3325    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1110   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1110    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0470   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0470   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6180    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6180    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3325   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3485    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1904   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8735    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318   -0.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   -1.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  1  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  1  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
  5 21  1  6  0  0  0
 22  6  1  0  0  0  0
 23  1  1  0  0  0  0
  7 23  1  6  0  0  0
 24  3  1  0  0  0  0
 25  4  1  0  0  0  0
  9 26  1  6  0  0  0
 10 27  1  1  0  0  0
 11 28  1  1  0  0  0
 12 29  1  1  0  0  0
 18 30  1  1  0  0  0
 34  8  1  0  0  0  0
 34 19  1  0  0  0  0
 15 35  1  6  0  0  0
 19 35  1  1  0  0  0
 36 13  1  0  0  0  0
 36 20  1  0  0  0  0
 37 16  1  0  0  0  0
 20 37  1  1  0  0  0
 38 17  1  0  0  0  0
 38 20  1  0  0  0  0
 14 39  1  1  0  0  0
 40 31  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  2  0  0  0  0
 40 39  1  0  0  0  0
  5 41  1  1  0  0  0
 42  6  1  0  0  0  0
  7 43  1  1  0  0  0
  8 44  1  6  0  0  0
  9 45  1  6  0  0  0
 10 46  1  6  0  0  0
 11 47  1  6  0  0  0
 12 48  1  6  0  0  0
 13 49  1  6  0  0  0
 14 50  1  6  0  0  0
 15 51  1  1  0  0  0
 16 52  1  6  0  0  0
 17 53  1  6  0  0  0
 18 54  1  1  0  0  0
 19 55  1  6  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
MMDBc0055537

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(N)(CO)[C@@]1([H])O[C@@]2(O[C@]3([H])[C@]([H])(O2)[C@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])([NH3+])C[C@]([H])(NC)[C@@]2([H])OP(O)(O)=O)O[C@]([H])(CO)[C@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1

> <INCHI_KEY>
SYTZKXOAVUXHFS-DMVNDESQSA-O

> <FORMULA>
C20H39N3O16P

> <MOLECULAR_WEIGHT>
608.51

> <EXACT_MASS>
608.206245606

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.15010804934073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4R,5S)-3-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetroloxy]-2-hydroxy-5-(methylamino)-4-(phosphonooxy)cyclohexan-1-aminium

> <JCHEM_LOGP>
-8.867842338224813

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.007588843039988

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.984405870519756

> <JCHEM_PKA_STRONGEST_BASIC>
9.882115683048331

> <JCHEM_POLAR_SURFACE_AREA>
320.2100000000001

> <JCHEM_REFRACTIVITY>
136.21949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4R,5S)-3-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetroloxy]-2-hydroxy-5-(methylamino)-4-(phosphonooxy)cyclohexan-1-aminium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecea3d1038>
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PDB for #<Metabolite:0x00007fecea3d1038>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      15.822  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.822  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.807   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.488   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.822  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.037   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.488  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.154   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.488  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.821   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.807  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.807   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.154  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.154  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.487   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.487   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.821  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.117   0.770   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      17.155  -2.310   0.000  0.00  0.00           N+1
HETATM   22  N   UNK     0       3.497   3.437   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      14.488  -6.930   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       5.037   6.105   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.822   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.488  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.821   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.497   0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.037  -1.897   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.117  -1.897   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.257  -3.286   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.717  -5.954   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.153  -3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.154   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.821  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.347   2.104   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.022   2.016   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.022  -0.476   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.821  -5.390   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0      10.487  -4.620   0.000  0.00  0.00           P+0
HETATM   41  H   UNK     0      15.822  -1.540   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.577   3.437   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      13.154  -6.160   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      13.154   3.080   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      14.488  -3.850   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.487   3.080   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.267  -0.564   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.577  -1.897   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.267   2.104   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.821  -3.850   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      13.154  -1.540   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.821   0.770   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.326  -1.532   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.577   0.770   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.016  -2.083   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2    5    7                                                       
CONECT    3    6   24                                                       
CONECT    4    8   25                                                       
CONECT    5    2    9   21   41                                             
CONECT    6    3   13   22   42                                             
CONECT    7    2   14   23   43                                             
CONECT    8    4   10   34   44                                             
CONECT    9    5   15   26   45                                             
CONECT   10    8   16   27   46                                             
CONECT   11   12   13   28   47                                             
CONECT   12   11   18   29   48                                             
CONECT   13    6   11   36   49                                             
CONECT   14    7   15   39   50                                             
CONECT   15    9   14   35   51                                             
CONECT   16   10   17   37   52                                             
CONECT   17   16   19   38   53                                             
CONECT   18   12   20   30   54                                             
CONECT   19   17   34   35   55                                             
CONECT   20   18   36   37   38                                             
CONECT   21    5                                                            
CONECT   22    6                                                            
CONECT   23    1    7                                                       
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   18                                                            
CONECT   31   40                                                            
CONECT   32   40                                                            
CONECT   33   40                                                            
CONECT   34    8   19                                                       
CONECT   35   15   19                                                       
CONECT   36   13   20                                                       
CONECT   37   16   20                                                       
CONECT   38   17   20                                                       
CONECT   39   14   40                                                       
CONECT   40   31   32   33   39                                             
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

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3D PDB for #<Metabolite:0x00007fecea3d1038>
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SMILES for #<Metabolite:0x00007fecea3d1038>
[H]C(N)(CO)[C@@]1([H])O[C@@]2(O[C@]3([H])[C@]([H])(O2)[C@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])([NH3+])C[C@]([H])(NC)[C@@]2([H])OP(O)(O)=O)O[C@]([H])(CO)[C@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
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INCHI for #<Metabolite:0x00007fecea3d1038>
InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1
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Synonyms
ValueSource
4-O-Phosphohygromycin bChEBI
Molecular FormulaC20H39N3O16P
Average Mass608.51
Monoisotopic Mass608.206245606
IUPAC Name(1R,2S,3R,4R,5S)-3-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetroloxy]-2-hydroxy-5-(methylamino)-4-(phosphonooxy)cyclohexan-1-aminium
Traditional Name(1R,2S,3R,4R,5S)-3-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetroloxy]-2-hydroxy-5-(methylamino)-4-(phosphonooxy)cyclohexan-1-aminium
CAS Registry NumberNot Available
SMILES
[H]C(N)(CO)[C@@]1([H])O[C@@]2(O[C@]3([H])[C@]([H])(O2)[C@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])([NH3+])C[C@]([H])(NC)[C@@]2([H])OP(O)(O)=O)O[C@]([H])(CO)[C@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1
InChI KeySYTZKXOAVUXHFS-DMVNDESQSA-O