NP-MRD: Showing NP-Card for Spiramycin (NP0137346)

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Record Information

Version

2.0

Created at

2022-05-30 16:49:38 UTC

Updated at

2022-05-30 16:49:39 UTC

NP-MRD ID

NP0137346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spiramycin

Description

Spiramycin I, also known as rovamycin or antibiotic 799, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Spiramycin is found in Streptomyces kitasatoensis, Streptomyces luridus, Streptomyces mycarofaciens and Streptomyces spiramyceticus. Spiramycin I is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500592D          

 59 62  0  0  0  0            999 V2000
   -0.2520    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    0.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    3.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    2.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    3.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -2.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -2.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -1.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -3.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -4.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -4.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -2.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -0.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -3.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -4.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -5.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -5.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -6.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -5.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -5.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -4.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -4.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -3.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -2.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -2.9011    0.0000 C   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 32 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 42 54  1  0  0  0  0
 54 55  1  0  0  0  0
 38 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END

     RDKit          3D

133136  0  0  0  0  0  0  0  0999 V2000
    1.2375    3.4283   -3.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    3.1844   -3.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    3.0657   -1.7391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2474    4.3360   -1.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5890    4.3833   -0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    4.5812    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    5.8493    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    6.7568    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    6.0262    1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    5.6079    2.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4530    5.8492    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    4.1629    2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    3.6483    3.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    3.0211    3.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    2.5335    2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    1.7572    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    0.8332    0.7179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2847   -0.4964    0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -1.0525    0.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3349   -1.5509    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457   -3.0467    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6998   -3.3720   -0.8289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6771   -4.7521   -1.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -5.4965   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9414   -5.3690   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5747   -2.6303   -1.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2057   -1.6002   -2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5186   -1.3511    0.0060 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8555   -1.9224   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8324   -1.7755    0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -2.2699   -1.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0435   -1.8714   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9433    1.4593    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -0.6225   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0137346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C1O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3

> <INCHI_KEY>
ACTOXUHEUCPTEW-UHFFFAOYSA-N

> <FORMULA>
C43H74N2O14

> <MOLECULAR_WEIGHT>
843.065

> <EXACT_MASS>
842.514005071

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
92.24500398215275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.4961133790000014

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.123805187320517

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.533481415187062

> <JCHEM_PKA_STRONGEST_BASIC>
9.279546624831108

> <JCHEM_POLAR_SURFACE_AREA>
195.38

> <JCHEM_REFRACTIVITY>
219.2458

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -0.470   1.479   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.863   0.709   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.197   1.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.863   2.249   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.668   2.410   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.863   3.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.197   4.559   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.197   6.099   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.531   3.789   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.864   4.559   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.864   6.099   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.198   3.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.532   4.559   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.865   3.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.865   2.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.532   1.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.532  -0.061   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.865  -0.831   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.865  -2.371   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.532  -3.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.532  -4.681   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.865  -5.451   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.199  -4.681   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.533  -5.451   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.199  -3.141   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       8.865  -6.991   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.199  -7.761   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.532  -7.761   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.198  -0.831   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.198  -2.371   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.864  -0.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.531  -0.831   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.531  -2.371   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.197  -3.141   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.197  -4.681   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.197  -0.061   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.691  -0.381   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.215  -1.846   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.245  -2.990   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.769  -4.455   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.800  -5.599   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.737  -4.775   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.213  -6.240   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.182  -7.384   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.658  -8.849   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.372  -9.993   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.934 -10.809   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.949 -11.421   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.879  -9.673   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.909 -10.817   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.354  -8.208   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.861  -7.888   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.324  -7.064   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.767  -3.631   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.292  -2.166   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.322  -1.021   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      -3.274  -3.951   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -4.304  -2.806   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.750  -5.415   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19                                                       
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   32    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   55                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   54                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44                                                       
CONECT   54   42   55   57                                                  
CONECT   55   54   38   56                                                  
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Value	Source
Spiramycin	MeSH
Spiramycine	MeSH
Demycarosylturimycin H	MeSH
Rovamycin	MeSH
Antibiotic 799	MeSH
Rovamycine	MeSH
Spiramycin adipate	MeSH
Selectomycin	MeSH

Chemical Formula

C₄₃H₇₄N₂O₁₄

Average Mass

843.0650 Da

Monoisotopic Mass

842.51401 Da

IUPAC Name

2-[6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C1O)N(C)C

InChI Identifier

InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3

InChI Key

ACTOXUHEUCPTEW-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Streptomyces kitasatoensis	LOTUS Database	35616633
Streptomyces luridus	LOTUS Database	35616633
Streptomyces mycarofaciens	LOTUS Database	35616633
Streptomyces spiramyceticus	LOTUS Database	35616633

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
Macrolide
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Alpha-hydrogen aldehyde
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Amine
Alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
Aliphatic heteromonocyclic compound

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	2.99	ALOGPS
logP	2.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	195.38 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	219.25 m³·mol⁻¹	ChemAxon
Polarizability	92.25 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5266

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Spiramycin (NP0137346)

MOL for NP0137346 (Spiramycin)

3D MOL for NP0137346 (Spiramycin)

3D SDF for NP0137346 (Spiramycin)

3D-SDF for NP0137346 (Spiramycin)

PDB for NP0137346 (Spiramycin)

3D PDB for NP0137346 (Spiramycin)

SMILES for NP0137346 (Spiramycin)

INCHI for NP0137346 (Spiramycin)

Structure for NP0137346 (Spiramycin)

3D Structure for NP0137346 (Spiramycin)