NP-MRD: Showing NP-Card for pyranosylmagellanicus C (NP0028580)

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Record Information

Version

2.0

Created at

2021-06-19 20:25:52 UTC

Updated at

2021-06-29 23:55:27 UTC

NP-MRD ID

NP0028580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pyranosylmagellanicus C

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122253D          

 41 41  0  0  0  0            999 V2000
    2.8269   -0.9072   -3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -0.6969   -1.8843 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2441   -1.3376   -1.4522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9844   -1.1655    0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2978   -1.8791    0.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6328   -1.6268    1.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9386   -2.2182    2.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -2.7536    3.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -3.3115    3.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.7744    4.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.1102    2.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7898    0.1521    3.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.3405    4.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.5555    5.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    0.3439    3.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    0.5419    1.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7510   -0.0147    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    2.0807    1.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3995    2.8546    1.5002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    2.9804    0.8774 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    0.2334    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -0.4589   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -1.9734   -3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -0.4435   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.3787   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -1.1296   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.4051   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -0.8728   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -1.5833    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -2.9577    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.5261   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -2.1279    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -3.7534    4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -2.5112    3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -4.0919    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.3126    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    0.6635    5.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.3069    6.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.4686    5.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.5431    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    2.3462    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  1  0  0  0
 16 11  1  0  0  0  0
  4 29  1  1  0  0  0
 11  6  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  3  2  1  0  0  0  0
 16 18  1  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  8  1  0  0  0  0
  4  3  1  0  0  0  0
  8 10  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 21  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 21 16  1  0  0  0  0
 13 15  2  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
 11 36  1  6  0  0  0
  6 32  1  1  0  0  0
 18 41  1  1  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
 17 40  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
    2.8269   -0.9072   -3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -0.6969   -1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.3376   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.1655    0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2978   -1.8791    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -1.6268    1.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9386   -2.2182    2.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -2.7536    3.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -3.3115    3.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.7744    4.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.1102    2.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7898    0.1521    3.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.3405    4.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.5555    5.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    0.3439    3.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    0.5419    1.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7510   -0.0147    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    2.0807    1.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3995    2.8546    1.5002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    2.9804    0.8774 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    0.2334    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -0.4589   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -1.9734   -3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -0.4435   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.3787   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -1.1296   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.4051   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -0.8728   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -1.5833    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -2.9577    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.5261   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -2.1279    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -3.7534    4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -2.5112    3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -4.0919    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.3126    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    0.6635    5.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.3069    6.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.4686    5.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.5431    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    2.3462    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  1
 16 11  1  0
  4 29  1  1
 11  6  1  0
 18 19  1  0
 18 20  1  0
  3  2  1  0
 16 18  1  0
  2  1  1  0
  5  4  1  0
  7  8  1  0
  4  3  1  0
  8 10  2  0
  5  6  1  0
  8  9  1  0
 11 12  1  0
 12 13  1  0
  4 21  1  0
  6  7  1  0
 13 14  1  0
 21 16  1  0
 13 15  2  0
  5 30  1  0
  5 31  1  0
 11 36  1  6
  6 32  1  1
 18 41  1  1
  3 27  1  0
  3 28  1  0
 17 40  1  0
  2 25  1  0
  2 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
M  END


  Mrv1652306192122253D          

 41 41  0  0  0  0            999 V2000
    2.8269   -0.9072   -3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -0.6969   -1.8843 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2441   -1.3376   -1.4522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9844   -1.1655    0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2978   -1.8791    0.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6328   -1.6268    1.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9386   -2.2182    2.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -2.7536    3.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -3.3115    3.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.7744    4.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.1102    2.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7898    0.1521    3.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.3405    4.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.5555    5.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    0.3439    3.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    0.5419    1.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7510   -0.0147    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    2.0807    1.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3995    2.8546    1.5002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    2.9804    0.8774 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    0.2334    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -0.4589   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -1.9734   -3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -0.4435   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.3787   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -1.1296   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.4051   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -0.8728   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -1.5833    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -2.9577    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.5261   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -2.1279    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -3.7534    4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -2.5112    3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -4.0919    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.3126    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    0.6635    5.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.3069    6.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.4686    5.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.5431    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    2.3462    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  1  0  0  0
 16 11  1  0  0  0  0
  4 29  1  1  0  0  0
 11  6  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  3  2  1  0  0  0  0
 16 18  1  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  8  1  0  0  0  0
  4  3  1  0  0  0  0
  8 10  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 21  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 21 16  1  0  0  0  0
 13 15  2  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
 11 36  1  6  0  0  0
  6 32  1  1  0  0  0
 18 41  1  1  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
 17 40  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028580

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20Br2O6/c1-4-5-9-6-10(19-7(2)16)11(20-8(3)17)13(18,21-9)12(14)15/h9-12,18H,4-6H2,1-3H3/t9-,10+,11-,13-/m1/s1

> <INCHI_KEY>
LDZLLKKHHMDSKQ-LSCVPOLPSA-N

> <FORMULA>
C13H20Br2O6

> <MOLECULAR_WEIGHT>
432.105

> <EXACT_MASS>
429.962664

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.04169671213645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,6R)-4-(acetyloxy)-2-(dibromomethyl)-2-hydroxy-6-propyloxan-3-yl acetate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
1.8202631410000003

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.684492547874372

> <JCHEM_PKA_STRONGEST_BASIC>
-4.383122216334061

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
80.84880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,6R)-4-(acetyloxy)-2-(dibromomethyl)-2-hydroxy-6-propyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
    2.8269   -0.9072   -3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -0.6969   -1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.3376   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.1655    0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2978   -1.8791    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -1.6268    1.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9386   -2.2182    2.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -2.7536    3.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -3.3115    3.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.7744    4.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.1102    2.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7898    0.1521    3.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.3405    4.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.5555    5.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    0.3439    3.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    0.5419    1.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7510   -0.0147    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    2.0807    1.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3995    2.8546    1.5002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    2.9804    0.8774 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    0.2334    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -0.4589   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -1.9734   -3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -0.4435   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.3787   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -1.1296   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.4051   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -0.8728   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -1.5833    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -2.9577    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.5261   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -2.1279    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -3.7534    4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -2.5112    3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -4.0919    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.3126    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    0.6635    5.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.3069    6.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.4686    5.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.5431    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    2.3462    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  1
 16 11  1  0
  4 29  1  1
 11  6  1  0
 18 19  1  0
 18 20  1  0
  3  2  1  0
 16 18  1  0
  2  1  1  0
  5  4  1  0
  7  8  1  0
  4  3  1  0
  8 10  2  0
  5  6  1  0
  8  9  1  0
 11 12  1  0
 12 13  1  0
  4 21  1  0
  6  7  1  0
 13 14  1  0
 21 16  1  0
 13 15  2  0
  5 30  1  0
  5 31  1  0
 11 36  1  6
  6 32  1  1
 18 41  1  1
  3 27  1  0
  3 28  1  0
 17 40  1  0
  2 25  1  0
  2 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 14 37  1  0
 14 38  1  0
 14 39  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       2.827  -0.907  -3.368  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.567  -0.697  -1.884  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.244  -1.338  -1.452  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.984  -1.165   0.051  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.298  -1.879   0.461  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.633  -1.627   1.932  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.939  -2.218   2.136  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.200  -2.754   3.357  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.590  -3.312   3.384  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.430  -2.774   4.307  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.661  -0.110   2.210  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.790   0.152   3.629  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.042   0.341   4.120  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.986   0.556   5.601  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.069   0.344   3.458  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.661   0.542   1.708  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.751  -0.015   2.466  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.632   2.081   1.919  0.00  0.00           C+0
HETATM   19 Br   UNK     0       2.400   2.855   1.500  0.00  0.00          Br+0
HETATM   20 Br   UNK     0      -0.752   2.980   0.877  0.00  0.00          Br+0
HETATM   21  O   UNK     0       0.877   0.233   0.327  0.00  0.00           O+0
HETATM   22  H   UNK     0       2.032  -0.459  -3.973  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.883  -1.973  -3.609  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.776  -0.444  -3.655  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.554   0.379  -1.675  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.394  -1.130  -1.310  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.256  -2.405  -1.704  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.429  -0.873  -2.022  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.838  -1.583   0.600  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.220  -2.958   0.277  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.136  -1.526  -0.156  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.107  -2.128   2.568  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.784  -3.753   4.365  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.314  -2.511   3.212  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.690  -4.092   2.625  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.515   0.313   1.667  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.002   0.664   5.990  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.520  -0.307   6.084  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.427   1.469   5.821  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.526   0.543   2.269  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.469   2.346   2.968  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1   25   26                                             
CONECT    3    2    4   27   28                                             
CONECT    4   29    5    3   21                                             
CONECT    5    4    6   30   31                                             
CONECT    6   11    5    7   32                                             
CONECT    7    8    6                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8   33   34   35                                             
CONECT   10    8                                                            
CONECT   11   16    6   12   36                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   37   38   39                                             
CONECT   15   13                                                            
CONECT   16   17   11   18   21                                             
CONECT   17   16   40                                                       
CONECT   18   19   20   16   41                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    4   16                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

RDKit          3D

41 41  0  0  0  0  0  0  0  0999 V2000
    2.8269   -0.9072   -3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -0.6969   -1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.3376   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.1655    0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2978   -1.8791    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -1.6268    1.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9386   -2.2182    2.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -2.7536    3.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -3.3115    3.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.7744    4.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.1102    2.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7898    0.1521    3.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.3405    4.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.5555    5.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    0.3439    3.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    0.5419    1.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7510   -0.0147    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    2.0807    1.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3995    2.8546    1.5002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    2.9804    0.8774 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    0.2334    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -0.4589   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -1.9734   -3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -0.4435   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.3787   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -1.1296   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.4051   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -0.8728   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -1.5833    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -2.9577    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.5261   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -2.1279    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -3.7534    4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -2.5112    3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -4.0919    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.3126    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    0.6635    5.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.3069    6.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.4686    5.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.5431    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    2.3462    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  1
 16 11  1  0
  4 29  1  1
 11  6  1  0
 18 19  1  0
 18 20  1  0
  3  2  1  0
 16 18  1  0
  2  1  1  0
  5  4  1  0
  7  8  1  0
  4  3  1  0
  8 10  2  0
  5  6  1  0
  8  9  1  0
 11 12  1  0
 12 13  1  0
  4 21  1  0
  6  7  1  0
 13 14  1  0
 21 16  1  0
 13 15  2  0
  5 30  1  0
  5 31  1  0
 11 36  1  6
  6 32  1  1
 18 41  1  1
  3 27  1  0
  3 28  1  0
 17 40  1  0
  2 25  1  0
  2 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₂₀Br₂O₆

Average Mass

432.1050 Da

Monoisotopic Mass

429.96266 Da

IUPAC Name

(2R,3R,4S,6R)-4-(acetyloxy)-2-(dibromomethyl)-2-hydroxy-6-propyloxan-3-yl acetate

Traditional Name

(2R,3R,4S,6R)-4-(acetyloxy)-2-(dibromomethyl)-2-hydroxy-6-propyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])(Br)Br

InChI Identifier

InChI=1S/C13H20Br2O6/c1-4-5-9-6-10(19-7(2)16)11(20-8(3)17)13(18,21-9)12(14)15/h9-12,18H,4-6H2,1-3H3/t9-,10+,11-,13-/m1/s1

InChI Key

LDZLLKKHHMDSKQ-LSCVPOLPSA-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

Classification

Not classified

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	2.74	ALOGPS
logP	1.82	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.85 m³·mol⁻¹	ChemAxon
Polarizability	35.04 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

10480866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21778263

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 C (NP0028580)

MOL for NP0028580 (pyranosylmagellanicus C)

3D MOL for NP0028580 (pyranosylmagellanicus C)

3D SDF for NP0028580 (pyranosylmagellanicus C)

3D-SDF for NP0028580 (pyranosylmagellanicus C)

PDB for NP0028580 (pyranosylmagellanicus C)

3D PDB for NP0028580 (pyranosylmagellanicus C)

SMILES for NP0028580 (pyranosylmagellanicus C)

INCHI for NP0028580 (pyranosylmagellanicus C)

Structure for NP0028580 (pyranosylmagellanicus C)

3D Structure for NP0028580 (pyranosylmagellanicus C)