NP-MRD: Showing NP-Card for pyranosylmagellanicus A (NP0028578)

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Record Information

Version

2.0

Created at

2021-06-19 20:25:47 UTC

Updated at

2021-06-29 23:55:27 UTC

NP-MRD ID

NP0028578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pyranosylmagellanicus A

Provided By

JEOL Database JEOL Logo

Description

pyranosylmagellanicus A is found in Ptilonia magellanica. pyranosylmagellanicus A was first documented in 2005 (Lorenzo, M., et al.). Based on a literature review very few articles have been published on Pyranosylmagellanicus A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122253D          

 30 30  0  0  0  0            999 V2000
    2.8388   -3.1224    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -2.5120   -0.1400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5908   -0.9975    0.0768 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4355   -0.3594   -0.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4438    1.1587   -0.5361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7937    1.7897   -1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6614    1.7584   -2.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.0990   -0.7156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4635    1.5644    0.9817 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -0.4433   -0.8929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8359   -0.7178   -2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.2207   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8983   -0.6433   -1.0741 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -3.1585   -0.6503 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -0.9112   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -2.6935    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -2.9494    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -4.2032    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -2.9907    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -2.7291   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -0.8054    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -0.5375   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.6197   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    1.4063    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    1.5728   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    2.8531   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    0.8678   -2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    1.4863   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -1.6721   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -1.1443    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
 15 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10  8  1  0  0  0  0
  4 23  1  6  0  0  0
  8  6  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  8 28  1  6  0  0  0
  6 26  1  1  0  0  0
 12 30  1  1  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  7 27  1  0  0  0  0
 11 29  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8388   -3.1224    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -2.5120   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -0.9975    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -0.3594   -0.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4438    1.1587   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    1.7897   -1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6614    1.7584   -2.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.0990   -0.7156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4635    1.5644    0.9817 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -0.4433   -0.8929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8359   -0.7178   -2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.2207   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8983   -0.6433   -1.0741 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -3.1585   -0.6503 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -0.9112   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -2.6935    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -2.9494    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -4.2032    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -2.9907    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -2.7291   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -0.8054    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -0.5375   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.6197   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    1.4063    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    1.5728   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    2.8531   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    0.8678   -2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    1.4863   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -1.6721   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -1.1443    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  5  6  1  0
  8  9  1  0
  4 15  1  0
  6  7  1  0
 15 10  1  0
 10 11  1  6
 10  8  1  0
  4 23  1  6
  8  6  1  0
 12 13  1  0
 12 14  1  0
 10 12  1  0
  3  2  1  0
  5  4  1  0
  2  1  1  0
  5 24  1  0
  5 25  1  0
  8 28  1  6
  6 26  1  1
 12 30  1  1
  3 21  1  0
  3 22  1  0
  7 27  1  0
 11 29  1  0
  2 19  1  0
  2 20  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  END


  Mrv1652306192122253D          

 30 30  0  0  0  0            999 V2000
    2.8388   -3.1224    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -2.5120   -0.1400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5908   -0.9975    0.0768 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4355   -0.3594   -0.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4438    1.1587   -0.5361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7937    1.7897   -1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6614    1.7584   -2.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.0990   -0.7156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4635    1.5644    0.9817 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -0.4433   -0.8929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8359   -0.7178   -2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.2207   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8983   -0.6433   -1.0741 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -3.1585   -0.6503 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -0.9112   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -2.6935    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -2.9494    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -4.2032    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -2.9907    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -2.7291   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -0.8054    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -0.5375   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.6197   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    1.4063    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    1.5728   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    2.8531   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    0.8678   -2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    1.4863   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -1.6721   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -1.1443    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
 15 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10  8  1  0  0  0  0
  4 23  1  6  0  0  0
  8  6  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  8 28  1  6  0  0  0
  6 26  1  1  0  0  0
 12 30  1  1  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  7 27  1  0  0  0  0
 11 29  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])(O[C@@](O[H])(C([H])(Br)Br)[C@@]1([H])Cl)C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H15Br2ClO3/c1-2-3-5-4-6(13)7(12)9(14,15-5)8(10)11/h5-8,13-14H,2-4H2,1H3/t5-,6-,7+,9-/m1/s1

> <INCHI_KEY>
JCVGRYMPLWSKGQ-JAGXHNFQSA-N

> <FORMULA>
C9H15Br2ClO3

> <MOLECULAR_WEIGHT>
366.47

> <EXACT_MASS>
363.907648

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.74351268957765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4R,6R)-3-chloro-2-(dibromomethyl)-6-propyloxane-2,4-diol

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3748680269999998

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.96705183544767

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.847337017912274

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2996750719889647

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
65.5968

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,6R)-3-chloro-2-(dibromomethyl)-6-propyloxane-2,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8388   -3.1224    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -2.5120   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -0.9975    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -0.3594   -0.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4438    1.1587   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    1.7897   -1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6614    1.7584   -2.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.0990   -0.7156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4635    1.5644    0.9817 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -0.4433   -0.8929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8359   -0.7178   -2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.2207   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8983   -0.6433   -1.0741 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -3.1585   -0.6503 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -0.9112   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -2.6935    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -2.9494    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -4.2032    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -2.9907    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -2.7291   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -0.8054    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -0.5375   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.6197   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    1.4063    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    1.5728   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    2.8531   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    0.8678   -2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    1.4863   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -1.6721   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -1.1443    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  5  6  1  0
  8  9  1  0
  4 15  1  0
  6  7  1  0
 15 10  1  0
 10 11  1  6
 10  8  1  0
  4 23  1  6
  8  6  1  0
 12 13  1  0
 12 14  1  0
 10 12  1  0
  3  2  1  0
  5  4  1  0
  2  1  1  0
  5 24  1  0
  5 25  1  0
  8 28  1  6
  6 26  1  1
 12 30  1  1
  3 21  1  0
  3 22  1  0
  7 27  1  0
 11 29  1  0
  2 19  1  0
  2 20  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.839  -3.122   0.613  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.667  -2.512  -0.140  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.591  -0.998   0.077  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.436  -0.359  -0.708  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.444   1.159  -0.536  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.794   1.790  -1.168  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.661   1.758  -2.596  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.092   1.099  -0.716  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -2.463   1.564   0.982  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -1.977  -0.443  -0.893  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.836  -0.718  -2.302  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.192  -1.221  -0.310  0.00  0.00           C+0
HETATM   13 Br   UNK     0      -4.898  -0.643  -1.074  0.00  0.00          Br+0
HETATM   14 Br   UNK     0      -2.965  -3.159  -0.650  0.00  0.00          Br+0
HETATM   15  O   UNK     0      -0.792  -0.911  -0.223  0.00  0.00           O+0
HETATM   16  H   UNK     0       3.788  -2.693   0.276  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.746  -2.949   1.690  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.876  -4.203   0.444  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.741  -2.991   0.197  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.774  -2.729  -1.209  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.457  -0.805   1.149  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.539  -0.538  -0.226  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.556  -0.620  -1.767  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.462   1.406   0.532  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.353   1.573  -0.988  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.824   2.853  -0.903  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.928   0.868  -2.908  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.908   1.486  -1.336  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.018  -1.672  -2.407  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.269  -1.144   0.777  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    3    1   19   20                                             
CONECT    3    4    2   21   22                                             
CONECT    4    3   15   23    5                                             
CONECT    5    6    4   24   25                                             
CONECT    6    5    7    8   26                                             
CONECT    7    6   27                                                       
CONECT    8    9   10    6   28                                             
CONECT    9    8                                                            
CONECT   10   15   11    8   12                                             
CONECT   11   10   29                                                       
CONECT   12   13   14   10   30                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4   10                                                       
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    5                                                            
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

RDKit          3D

30 30  0  0  0  0  0  0  0  0999 V2000
    2.8388   -3.1224    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -2.5120   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -0.9975    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -0.3594   -0.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4438    1.1587   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    1.7897   -1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6614    1.7584   -2.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.0990   -0.7156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4635    1.5644    0.9817 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -0.4433   -0.8929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8359   -0.7178   -2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.2207   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8983   -0.6433   -1.0741 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -3.1585   -0.6503 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -0.9112   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -2.6935    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -2.9494    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -4.2032    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -2.9907    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -2.7291   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -0.8054    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -0.5375   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.6197   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    1.4063    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    1.5728   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    2.8531   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    0.8678   -2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    1.4863   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -1.6721   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -1.1443    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  5  6  1  0
  8  9  1  0
  4 15  1  0
  6  7  1  0
 15 10  1  0
 10 11  1  6
 10  8  1  0
  4 23  1  6
  8  6  1  0
 12 13  1  0
 12 14  1  0
 10 12  1  0
  3  2  1  0
  5  4  1  0
  2  1  1  0
  5 24  1  0
  5 25  1  0
  8 28  1  6
  6 26  1  1
 12 30  1  1
  3 21  1  0
  3 22  1  0
  7 27  1  0
 11 29  1  0
  2 19  1  0
  2 20  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉H₁₅Br₂ClO₃

Average Mass

366.4700 Da

Monoisotopic Mass

363.90765 Da

IUPAC Name

(2R,3S,4R,6R)-3-chloro-2-(dibromomethyl)-6-propyloxane-2,4-diol

Traditional Name

(2R,3S,4R,6R)-3-chloro-2-(dibromomethyl)-6-propyloxane-2,4-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]([H])(O[C@@](O[H])(C([H])(Br)Br)[C@@]1([H])Cl)C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C9H15Br2ClO3/c1-2-3-5-4-6(13)7(12)9(14,15-5)8(10)11/h5-8,13-14H,2-4H2,1H3/t5-,6-,7+,9-/m1/s1

InChI Key

JCVGRYMPLWSKGQ-JAGXHNFQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ptilonia magellanica	JEOL database	Lorenzo, M., et al, Tetrahedron 61, 9550 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Bromohydrin
Chlorohydrin
Secondary alcohol
Halohydrin
Hemiacetal
Oxacycle
Alcohol
Organobromide
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alkyl halide
Alkyl chloride
Alkyl bromide
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	2.56	ALOGPS
logP	2.37	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.6 m³·mol⁻¹	ChemAxon
Polarizability	27.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

10480868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21778265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lorenzo, M., et al. (2005). Lorenzo, M., et al, Tetrahedron 61, 9550 (2005). Tetrahedron.

Showing NP-Card for pyranosylmagellanicus A (NP0028578)

MOL for NP0028578 (pyranosylmagellanicus A)

3D MOL for NP0028578 (pyranosylmagellanicus A)

3D SDF for NP0028578 (pyranosylmagellanicus A)

3D-SDF for NP0028578 (pyranosylmagellanicus A)

PDB for NP0028578 (pyranosylmagellanicus A)

3D PDB for NP0028578 (pyranosylmagellanicus A)

SMILES for NP0028578 (pyranosylmagellanicus A)

INCHI for NP0028578 (pyranosylmagellanicus A)

Structure for NP0028578 (pyranosylmagellanicus A)

3D Structure for NP0028578 (pyranosylmagellanicus A)