MiMeDB: Showing metabocard for 3'-O-Î±-D-Forosaminyl-(+)-griseusin A (MMDBc0008477)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:18:26 UTC

Update Date

2022-08-31 06:28:38 UTC

Metabolite ID

MMDBc0008477

Metabolite Identification

Common Name

3'-O-Î±-D-Forosaminyl-(+)-griseusin A

Description

3'-O-alpha-D-Forosaminyl-(+)-griseusin A, also known as 3'-O-forosaminyl-griseusin a or OF-griseusin a, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 3'-O-alpha-D-Forosaminyl-(+)-griseusin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103182D          

 50 55  0  0  1  0            999 V2000
   -0.7370    2.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    4.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730    3.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    2.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    2.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    3.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    0.2823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4092    2.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4148    1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    2.9251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    4.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    1.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -1.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    2.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -1.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    2.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    3.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    3.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    2.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    2.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -0.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.8381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  2  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 10  1  0  0  0  0
 23 16  2  0  0  0  0
 23 18  1  0  0  0  0
 25 24  2  0  0  0  0
 26 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 24  1  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31  4  1  0  0  0  0
 31  5  1  0  0  0  0
 31 17  1  0  0  0  0
 32 15  2  0  0  0  0
 33 18  1  0  0  0  0
 34 21  2  0  0  0  0
 35 26  2  0  0  0  0
 36 27  2  0  0  0  0
 37 14  1  0  0  0  0
 37 22  1  0  0  0  0
 38 15  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 39 28  1  0  0  0  0
 40 22  1  0  0  0  0
 40 29  1  0  0  0  0
 41 13  1  0  0  0  0
 41 30  1  0  0  0  0
 42 19  1  0  0  0  0
 42 30  1  0  0  0  0
 43 13  1  0  0  0  0
 44 14  1  0  0  0  0
 45 17  1  0  0  0  0
 19 46  1  6  0  0  0
 47 20  1  0  0  0  0
 48 22  1  0  0  0  0
 28 49  1  6  0  0  0
 50 29  1  0  0  0  0
M  END


  Mrv1652305152103182D          

 50 55  0  0  1  0            999 V2000
   -0.7370    2.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    4.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730    3.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    2.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    2.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    3.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    0.2823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4092    2.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4148    1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    2.9251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    4.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    1.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -1.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    2.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -1.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    2.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    3.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    3.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    2.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    2.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -0.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.8381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  2  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 10  1  0  0  0  0
 23 16  2  0  0  0  0
 23 18  1  0  0  0  0
 25 24  2  0  0  0  0
 26 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 24  1  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31  4  1  0  0  0  0
 31  5  1  0  0  0  0
 31 17  1  0  0  0  0
 32 15  2  0  0  0  0
 33 18  1  0  0  0  0
 34 21  2  0  0  0  0
 35 26  2  0  0  0  0
 36 27  2  0  0  0  0
 37 14  1  0  0  0  0
 37 22  1  0  0  0  0
 38 15  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 39 28  1  0  0  0  0
 40 22  1  0  0  0  0
 40 29  1  0  0  0  0
 41 13  1  0  0  0  0
 41 30  1  0  0  0  0
 42 19  1  0  0  0  0
 42 30  1  0  0  0  0
 43 13  1  0  0  0  0
 44 14  1  0  0  0  0
 45 17  1  0  0  0  0
 19 46  1  6  0  0  0
 47 20  1  0  0  0  0
 48 22  1  0  0  0  0
 28 49  1  6  0  0  0
 50 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008477

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CC(=O)O[C@]1([H])C1=C(C(=O)C3=C(C=CC=C3O)C1=O)C1(O2)OC([H])(C)CC([H])(OC(C)=O)C1([H])OC1([H])CCC([H])(N(C)C)C([H])(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H35NO11/c1-13-11-20(38-15(3)32)29(40-22-10-9-17(31(4)5)14(2)37-22)30(41-13)25-24(28-19(42-30)12-21(34)39-28)26(35)16-7-6-8-18(33)23(16)27(25)36/h6-8,13-14,17,19-20,22,28-29,33H,9-12H2,1-5H3/t13?,14?,17?,19-,20?,22?,28+,29?,30?/m1/s1

> <INCHI_KEY>
GBCIKOFDQWOMIP-BWUMEUBNSA-N

> <FORMULA>
C30H35NO11

> <MOLECULAR_WEIGHT>
585.606

> <EXACT_MASS>
585.221010951

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.521429597324115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11'R,15'R)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3'(8'),4',6'-tetraen-4-yl acetate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.7969933966653093

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.02619283602789

> <JCHEM_PKA_STRONGEST_BASIC>
8.711172728205627

> <JCHEM_POLAR_SURFACE_AREA>
147.13

> <JCHEM_REFRACTIVITY>
144.4143

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11'R,15'R)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3'(8'),4',6'-tetraen-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -1.376   5.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.616   6.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.609   7.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.283   7.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.632   4.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.970  -1.894   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.466  -2.224   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.436  -0.426   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.976   3.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.647   2.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.292   5.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.060  -0.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.037   4.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.626   5.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.948   6.964   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.427  -1.087   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.965   4.681   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.397   0.712   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.657   0.527   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.630   4.644   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.888  -1.639   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.308   3.123   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.893   0.381   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.885  -0.280   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.351   1.188   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.923  -1.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.855   1.519   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.381  -0.610   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.641   3.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.313   2.325   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.293   5.460   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       5.277   7.743   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.294   1.964   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.026  -2.678   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.457  -2.885   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.095   2.432   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.298   4.663   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.959   5.424   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.380  -1.949   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.980   2.344   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.026   3.086   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.192   1.995   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0      -1.365   3.847   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.287   6.203   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.954   6.221   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.847   0.858   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.969   3.884   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.637   3.902   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.295  -1.850   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.652   1.565   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   31                                                            
CONECT    5   31                                                            
CONECT    6    7    8                                                       
CONECT    7    6   16                                                       
CONECT    8    6   18                                                       
CONECT    9   10   17                                                       
CONECT   10    9   22                                                       
CONECT   11   13   20                                                       
CONECT   12   19   21                                                       
CONECT   13    1   11   41   43                                             
CONECT   14    2   17   37   44                                             
CONECT   15    3   32   38                                                  
CONECT   16    7   23   26                                                  
CONECT   17    9   14   31   45                                             
CONECT   18    8   23   33                                                  
CONECT   19   12   28   42   46                                             
CONECT   20   11   29   38   47                                             
CONECT   21   12   34   39                                                  
CONECT   22   10   37   40   48                                             
CONECT   23   16   18   27                                                  
CONECT   24   25   26   28                                                  
CONECT   25   24   27   30                                                  
CONECT   26   16   24   35                                                  
CONECT   27   23   25   36                                                  
CONECT   28   19   24   39   49                                             
CONECT   29   20   30   40   50                                             
CONECT   30   25   29   41   42                                             
CONECT   31    4    5   17                                                  
CONECT   32   15                                                            
CONECT   33   18                                                            
CONECT   34   21                                                            
CONECT   35   26                                                            
CONECT   36   27                                                            
CONECT   37   14   22                                                       
CONECT   38   15   20                                                       
CONECT   39   21   28                                                       
CONECT   40   22   29                                                       
CONECT   41   13   30                                                       
CONECT   42   19   30                                                       
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

Synonyms

Value	Source
3'-O-a-D-Forosaminyl-(+)-griseusin a	Generator
3'-O-Α-D-forosaminyl-(+)-griseusin a	Generator
3'-O-Forosaminyl-griseusin a	MeSH
OF-Griseusin a	MeSH
(11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0,.0,]heptadecane]-1'(10'),3'(8'),4',6'-tetraen-4-yl acetic acid	Generator

Molecular Formula

C₃₀H₃₅NO₁₁

Average Mass

585.606

Monoisotopic Mass

585.221010951

IUPAC Name

(11'R,15'R)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3'(8'),4',6'-tetraen-4-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(=O)O[C@]1([H])C1=C(C(=O)C3=C(C=CC=C3O)C1=O)C1(O2)OC([H])(C)CC([H])(OC(C)=O)C1([H])OC1([H])CCC([H])(N(C)C)C([H])(C)O1

InChI Identifier

InChI=1S/C30H35NO11/c1-13-11-20(38-15(3)32)29(40-22-10-9-17(31(4)5)14(2)37-22)30(41-13)25-24(28-19(42-30)12-21(34)39-28)26(35)16-7-6-8-18(33)23(16)27(25)36/h6-8,13-14,17,19-20,22,28-29,33H,9-12H2,1-5H3/t13?,14?,17?,19-,20?,22?,28+,29?,30?/m1/s1

InChI Key

GBCIKOFDQWOMIP-BWUMEUBNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Benzoisochromanequinone
Naphthopyranone
Naphthopyran
Naphthoquinone
Naphthalene
Furopyran
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Pyranone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Benzenoid
Pyran
Tetrahydrofuran
Vinylogous acid
Furan
Amino acid or derivatives
Tertiary amine
Lactone
Ketone
Tertiary aliphatic amine
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organonitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.69 g/L	ALOGPS
logP	2.04	ALOGPS
logP	1.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	8.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	144.41 m³·mol⁻¹	ChemAxon
Polarizability	58.52 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	2	Human	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585313

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 3'-O-Î±-D-Forosaminyl-(+)-griseusin A (MMDBc0008477)

MOL for #<Metabolite:0x00007fdb5bab6420>

3D MOL for #<Metabolite:0x00007fdb5bab6420>

3D SDF for #<Metabolite:0x00007fdb5bab6420>

3D-SDF for #<Metabolite:0x00007fdb5bab6420>

PDB for #<Metabolite:0x00007fdb5bab6420>

3D PDB for #<Metabolite:0x00007fdb5bab6420>

SMILES for #<Metabolite:0x00007fdb5bab6420>

INCHI for #<Metabolite:0x00007fdb5bab6420>

Structure for #<Metabolite:0x00007fdb5bab6420>

3D Structure for #<Metabolite:0x00007fdb5bab6420>