NP-MRD: Showing NP-Card for 5-O-beta-D-Xylopyranosylstreptazolin (NP0003594)

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Record Information

Version

2.0

Created at

2020-12-09 00:48:05 UTC

Updated at

2021-07-15 16:46:50 UTC

NP-MRD ID

NP0003594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-O-beta-D-Xylopyranosylstreptazolin

Provided By

NPAtlas

Description

(4S,5S,6Z,11S)-6-ethylidene-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxa-1-azatricyclo[5.3.1.0⁴,¹¹]Undec-7-en-2-one 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. 5-O-beta-D-Xylopyranosylstreptazolin is found in Streptomyces. Based on a literature review very few articles have been published on (4S,5S,6Z,11S)-6-ethylidene-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxa-1-azatricyclo[5.3.1.0⁴,¹¹]Undec-7-en-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117483D          

 45 48  0  0  0  0            999 V2000
    0.1672    3.0139    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    2.3892    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    1.0746    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.4371   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    0.8268   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -0.2367   -0.9681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6736   -1.2817    0.1331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4003   -1.5038    0.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -2.0433    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045   -2.8485    2.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -1.5168    2.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -1.2752    0.8815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2546    0.0227    0.9126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8083    0.0235    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.2584    0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7151    1.3637    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    1.2505   -1.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8086    0.0893   -1.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0690    0.3795   -1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -1.1841   -1.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0685   -1.4949   -1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -0.9366    0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2094   -0.6386    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -1.0500    0.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1841    3.9644    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5395    0.1674   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3783   -0.8815    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -2.1143    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9490    0.4370    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    2.1902   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    1.1101   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -0.0077   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -0.0788   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -1.9730   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -2.4766   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.8302    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -0.0240    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -1.5321   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
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  9 10  2  0  0  0  0
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  5 29  1  0  0  0  0
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  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
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 13 35  1  1  0  0  0
 15 36  1  1  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  6  0  0  0
 19 40  1  0  0  0  0
 20 41  1  1  0  0  0
 21 42  1  0  0  0  0
 22 43  1  1  0  0  0
 23 44  1  0  0  0  0
 24 45  1  6  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
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   -1.0761    2.3892    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    1.0746    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.4371   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5434   -0.2367   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -1.2817    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -1.5038    0.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -2.0433    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0273   -1.2752    0.8815 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7151    1.3637    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2094   -0.6386    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -1.0500    0.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1841    3.9644    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    2.4260    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    3.3512    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.0052    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    1.8710   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -0.7768   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395    0.1674   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -2.1917   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -0.8815    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -2.1143    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    0.2453    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.4370    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END


  Mrv1652306242117483D          

 45 48  0  0  0  0            999 V2000
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   -1.0761    2.3892    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 41  1  1  0  0  0
 21 42  1  0  0  0  0
 22 43  1  1  0  0  0
 23 44  1  0  0  0  0
 24 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0003594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])\C(=C(\[H])C([H])([H])[H])C3=C([H])C([H])([H])C([H])([H])N4C(=O)O[C@@]2([H])[C@]34[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO7/c1-2-7-8-4-3-5-17-10(8)14(24-16(17)21)13(7)23-15-12(20)11(19)9(18)6-22-15/h2,4,9-15,18-20H,3,5-6H2,1H3/b7-2-/t9-,10+,11+,12-,13+,14+,15+/m1/s1

> <INCHI_KEY>
ZYBDXIUZGXXAHC-BITYOMICSA-N

> <FORMULA>
C16H21NO7

> <MOLECULAR_WEIGHT>
339.344

> <EXACT_MASS>
339.13180202

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.88561378162701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S,6Z,11S)-6-ethylidene-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxa-1-azatricyclo[5.3.1.0^{4,11}]undec-7-en-2-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.8903754459999997

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403020838691774

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245616151189683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580900866975

> <JCHEM_POLAR_SURFACE_AREA>
108.69000000000001

> <JCHEM_REFRACTIVITY>
81.1682

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,6Z,11S)-6-ethylidene-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxa-1-azatricyclo[5.3.1.0^{4,11}]undec-7-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.1672    3.0139    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    2.3892    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    1.0746    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.4371   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    0.8268   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -0.2367   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -1.2817    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -1.5038    0.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -2.0433    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045   -2.8485    2.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -1.5168    2.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -1.2752    0.8815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2546    0.0227    0.9126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8083    0.0235    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.2584    0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7151    1.3637    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    1.2505   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    0.0893   -1.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0690    0.3795   -1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -1.1841   -1.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0685   -1.4949   -1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -0.9366    0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2094   -0.6386    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -1.0500    0.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1841    3.9644    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    2.4260    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    3.3512    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.0052    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    1.8710   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -0.7768   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395    0.1674   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -2.1917   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -0.8815    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -2.1143    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    0.2453    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.4370    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    2.1902   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    1.1101   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -0.0077   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -0.0788   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -1.9730   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -2.4766   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.8302    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -0.0240    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -1.5321   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 13  3  1  0
 22 15  1  0
 24  4  1  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 12 34  1  6
 13 35  1  1
 15 36  1  1
 17 37  1  0
 17 38  1  0
 18 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  1
 23 44  1  0
 24 45  1  6
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       0.167   3.014   1.076  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.076   2.389   0.531  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.211   1.075   0.478  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.407   0.437  -0.045  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.579   0.827  -0.535  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.543  -0.237  -0.968  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.674  -1.282   0.133  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.400  -1.504   0.761  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.903  -2.043   1.951  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.505  -2.849   2.698  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.611  -1.517   2.153  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.027  -1.275   0.882  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.255   0.023   0.913  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.808   0.024   0.039  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.047   0.258   0.528  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.715   1.364   0.016  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.851   1.250  -1.368  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.809   0.089  -1.615  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.069   0.380  -1.150  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.239  -1.184  -1.025  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.068  -1.495  -1.717  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.981  -0.937   0.448  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.209  -0.639   1.034  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.228  -1.050   0.015  0.00  0.00           C+0
HETATM   25  H   UNK     0      -0.184   3.964   1.577  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.636   2.426   1.868  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.838   3.351   0.272  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.898   3.005   0.165  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.785   1.871  -0.599  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.153  -0.777  -1.858  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.540   0.167  -1.165  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.129  -2.192  -0.279  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.378  -0.882   0.897  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.461  -2.114   0.482  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.038   0.245   1.945  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.949   0.437   1.635  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.353   2.190  -1.701  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.893   1.110  -1.869  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.886  -0.008  -2.729  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.795  -0.079  -1.659  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.013  -1.973  -1.179  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.078  -2.477  -1.866  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.583  -1.830   0.937  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.147  -0.024   1.788  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.228  -1.532  -0.953  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   28                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7   30   31                                             
CONECT    7    6    8   32   33                                             
CONECT    8    7    9   24                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   24   34                                             
CONECT   13   12   14    3   35                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   22   36                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   37   38                                             
CONECT   18   17   19   20   39                                             
CONECT   19   18   40                                                       
CONECT   20   18   21   22   41                                             
CONECT   21   20   42                                                       
CONECT   22   20   23   15   43                                             
CONECT   23   22   44                                                       
CONECT   24   12    4    8   45                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
    0.1672    3.0139    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    2.3892    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    1.0746    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.4371   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    0.8268   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -0.2367   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -1.2817    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -1.5038    0.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -2.0433    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045   -2.8485    2.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -1.5168    2.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -1.2752    0.8815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2546    0.0227    0.9126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8083    0.0235    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.2584    0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7151    1.3637    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    1.2505   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    0.0893   -1.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0690    0.3795   -1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -1.1841   -1.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0685   -1.4949   -1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -0.9366    0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2094   -0.6386    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -1.0500    0.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1841    3.9644    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    2.4260    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    3.3512    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.0052    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    1.8710   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -0.7768   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395    0.1674   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -2.1917   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -0.8815    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -2.1143    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    0.2453    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.4370    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    2.1902   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    1.1101   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -0.0077   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -0.0788   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -1.9730   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -2.4766   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.8302    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -0.0240    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -1.5321   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 13  3  1  0
 22 15  1  0
 24  4  1  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 12 34  1  6
 13 35  1  1
 15 36  1  1
 17 37  1  0
 17 38  1  0
 18 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  1
 23 44  1  0
 24 45  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-O-b-D-Xylopyranosylstreptazolin	Generator
5-O-Β-D-xylopyranosylstreptazolin	Generator

Chemical Formula

C₁₆H₂₁NO₇

Average Mass

339.3440 Da

Monoisotopic Mass

339.13180 Da

IUPAC Name

(4S,5S,6Z,11S)-6-ethylidene-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxa-1-azatricyclo[5.3.1.0^{4,11}]undec-7-en-2-one

Traditional Name

(4S,5S,6Z,11S)-6-ethylidene-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxa-1-azatricyclo[5.3.1.0^{4,11}]undec-7-en-2-one

CAS Registry Number

Not Available

SMILES

C\C=C1/[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]2OC(=O)N3CCC=C1[C@@H]23

InChI Identifier

InChI=1S/C16H21NO7/c1-2-7-8-4-3-5-17-10(8)14(24-16(17)21)13(7)23-15-12(20)11(19)9(18)6-22-15/h2,4,9-15,18-20H,3,5-6H2,1H3/b7-2-/t9-,10+,11+,12-,13+,14+,15+/m1/s1

InChI Key

ZYBDXIUZGXXAHC-BITYOMICSA-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
Streptomyces	NPAtlas	11170664

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Monosaccharide
Oxane
Oxazolidinone
Oxazolidine
Carbamic acid ester
Secondary alcohol
Acetal
Oxacycle
Polyol
Azacycle
Organoheterocyclic compound
Organic oxide
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-0.08	ALOGPS
logP	-0.89	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.17 m³·mol⁻¹	ChemAxon
Polarizability	33.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012907

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8911138

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10735805

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5-O-beta-D-Xylopyranosylstreptazolin (NP0003594)

MOL for NP0003594 (5-O-beta-D-Xylopyranosylstreptazolin)

3D MOL for NP0003594 (5-O-beta-D-Xylopyranosylstreptazolin)

3D SDF for NP0003594 (5-O-beta-D-Xylopyranosylstreptazolin)

3D-SDF for NP0003594 (5-O-beta-D-Xylopyranosylstreptazolin)

PDB for NP0003594 (5-O-beta-D-Xylopyranosylstreptazolin)

3D PDB for NP0003594 (5-O-beta-D-Xylopyranosylstreptazolin)

SMILES for NP0003594 (5-O-beta-D-Xylopyranosylstreptazolin)

INCHI for NP0003594 (5-O-beta-D-Xylopyranosylstreptazolin)

Structure for NP0003594 (5-O-beta-D-Xylopyranosylstreptazolin)

3D Structure for NP0003594 (5-O-beta-D-Xylopyranosylstreptazolin)