NP-MRD: Showing NP-Card for [(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid (NP0172705)

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Record Information

Version

2.0

Created at

2022-09-03 09:41:33 UTC

Updated at

2022-09-03 09:41:33 UTC

NP-MRD ID

NP0172705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid

Description

CHEMBL1806665 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid is found in Laurencia viridis. Based on a literature review very few articles have been published on CHEMBL1806665.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211412D          

 47 50  0  0  1  0            999 V2000
    1.3410   -5.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341   -4.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2729   -4.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8860   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6085   -4.0388    0.0000 O   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
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 27 36  1  6  0  0  0
 26 37  1  0  0  0  0
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 24 39  1  0  0  0  0
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 21 41  1  0  0  0  0
 10 42  1  1  0  0  0
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 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
  8 47  1  0  0  0  0
  5 47  1  0  0  0  0
M  END

     RDKit          3D

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  4 54  1  0
  5 55  1  6
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  9 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  6
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 20 71  1  0
 21 72  1  6
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  1
 26 78  1  6
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  1
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 46100  1  0
M  END


  Mrv1652309032211412D          

 47 50  0  0  1  0            999 V2000
    1.3410   -5.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341   -4.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -5.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -4.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8860   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2494   -4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.5505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1333    2.3257    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -4.0388    0.0000 O   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
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 13  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 27 36  1  6  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 10 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
  8 47  1  0  0  0  0
  5 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@H]1CC[C@@](C)(O1)[C@H](CCC(O)(COS(O)(=O)=O)[C@H]1CC[C@H]2O[C@H](CC[C@]2(C)O1)[C@]1(C)CC[C@@H](Br)C(C)(C)O1)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H53BrO14S2/c1-25(2,32)20-11-15-28(6,42-20)23(44-47(37,38)39)13-17-30(33,18-40-46(34,35)36)24-9-8-21-27(5,43-24)16-12-22(41-21)29(7)14-10-19(31)26(3,4)45-29/h19-24,32-33H,8-18H2,1-7H3,(H,34,35,36)(H,37,38,39)/t19-,20-,21-,22-,23+,24-,27+,28-,29+,30?/m1/s1

> <INCHI_KEY>
NLGJXCBNRWVLMI-ILSRICCPSA-N

> <FORMULA>
C30H53BrO14S2

> <MOLECULAR_WEIGHT>
781.76

> <EXACT_MASS>
780.206012

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
76.00233697206802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5S)-2-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxy}sulfonic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.1890955004100855

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.4199282036276788

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0773135206587527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0939750115380518

> <JCHEM_POLAR_SURFACE_AREA>
204.57999999999996

> <JCHEM_REFRACTIVITY>
171.9168

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5S)-2-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.503  -9.586   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.997  -9.266   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.317  -7.760   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.677 -10.772   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.509  -8.946   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.654  -9.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.988  -9.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.199  -7.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -0.413   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -0.770   0.921   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -1.540   2.255   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.564   1.691   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.104   0.151   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.012   1.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.539   2.627   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.055   2.894   0.000  0.00  0.00           C+0
HETATM   32 Br   UNK     0       9.582   4.341   0.000  0.00  0.00          Br+0
HETATM   33  C   UNK     0      10.045   1.715   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.035   2.894   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.379   0.945   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.519   0.267   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   43  S   UNK     0      -4.001  -3.850   0.000  0.00  0.00           S+0
HETATM   44  O   UNK     0      -2.461  -3.850   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.541  -3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.136  -7.539   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   47                                             
CONECT    9    8                                                            
CONECT   10    8   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   13   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28   29   36                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   27                                                       
CONECT   37   26   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   24   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   21                                                       
CONECT   42   10   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₃BrO₁₄S₂

Average Mass

781.7600 Da

Monoisotopic Mass

780.20601 Da

IUPAC Name

{[(5S)-2-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxy}sulfonic acid

Traditional Name

[(5S)-2-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1CC[C@@](C)(O1)[C@H](CCC(O)(COS(O)(=O)=O)[C@H]1CC[C@H]2O[C@H](CC[C@]2(C)O1)[C@]1(C)CC[C@@H](Br)C(C)(C)O1)OS(O)(=O)=O

InChI Identifier

InChI=1S/C30H53BrO14S2/c1-25(2,32)20-11-15-28(6,42-20)23(44-47(37,38)39)13-17-30(33,18-40-46(34,35)36)24-9-8-21-27(5,43-24)16-12-22(41-21)29(7)14-10-19(31)26(3,4)45-29/h19-24,32-33H,8-18H2,1-7H3,(H,34,35,36)(H,37,38,39)/t19-,20-,21-,22-,23+,24-,27+,28-,29+,30?/m1/s1

InChI Key

NLGJXCBNRWVLMI-ILSRICCPSA-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
Laurencia viridis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Tetrahydrofuran
Tertiary alcohol
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxide
Organooxygen compound
Organobromide
Alcohol
Organohalogen compound
Alkyl bromide
Organic oxygen compound
Alkyl halide
Hydrocarbon derivative
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	0.24	ALOGPS
logP	-0.19	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	171.92 m³·mol⁻¹	ChemAxon
Polarizability	76 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

26614358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53377322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid (NP0172705)

MOL for NP0172705 ([(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid)

3D MOL for NP0172705 ([(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid)

3D SDF for NP0172705 ([(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid)

3D-SDF for NP0172705 ([(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid)

PDB for NP0172705 ([(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid)

3D PDB for NP0172705 ([(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid)

SMILES for NP0172705 ([(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid)

INCHI for NP0172705 ([(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid)

Structure for NP0172705 ([(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid)

3D Structure for NP0172705 ([(5s)-2-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-2-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-(sulfooxy)pentyl]oxysulfonic acid)