NP-MRD: Showing NP-Card for [(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate (NP0298179)

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Record Information

Version

2.0

Created at

2022-09-10 09:12:42 UTC

Updated at

2022-09-10 09:12:42 UTC

NP-MRD ID

NP0298179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate

Description

[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2R)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. [(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate is found in Molineria capitulata. Based on a literature review very few articles have been published on [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2R)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211122D          

 60 62  0  0  1  0            999 V2000
   -1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.1914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0145    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.9059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1895    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5395    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.3349    0.0000 C   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  2  1  0  0  0  0
  3  2  1  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  2  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  2  0  0  0  0
 23 36  1  0  0  0  0
 18 37  1  6  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 51 56  1  0  0  0  0
 38 56  1  0  0  0  0
 56 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -2.5316    3.3751    2.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    3.0053    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    2.3333    1.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5593    3.1451    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    3.8941    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.6502    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    4.7066    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    5.4705    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    4.9847   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1590    5.8683   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    3.7839   -0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    3.9462    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    4.0107    2.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    5.0039    3.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126    5.1805    4.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    5.8168    3.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    3.1874    2.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    0.9284    1.3566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8148    0.1892    2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -1.2148    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -1.8577    2.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -1.1966    3.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -3.2439    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248   -3.8257    2.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -5.1692    2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -5.9072    1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325   -7.2461    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285   -7.6650    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -9.0912    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2777   -7.5260   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7464   -3.9872    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    0.9831   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    0.2663   -0.6463 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2944    1.1812   -0.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    0.4741   -1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8334    1.0335   -2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    2.4122   -2.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    3.0379   -3.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6253    2.3816   -4.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.9877   -1.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3948   -1.0296   -1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7252   -1.3549   -2.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    0.0457   -3.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9737    4.1346    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    2.5504    3.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    2.2171    3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    3.9021   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    5.2558   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3518    5.9400   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0658    4.5546    4.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2457    0.3861    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9777   -9.5386    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7900    0.5428   -3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0298179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]([C@@H](CCC(=O)C1=CC=C(OC(C)=O)C(OC(C)=O)=C1)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C1=CC=C(OC(C)=O)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O20/c1-19(41)51-18-35-37(56-24(6)46)38(57-25(7)47)39(58-26(8)48)40(60-35)59-32(36(50-9)28-11-14-31(53-21(3)43)34(17-28)55-23(5)45)15-12-29(49)27-10-13-30(52-20(2)42)33(16-27)54-22(4)44/h10-11,13-14,16-17,32,35-40H,12,15,18H2,1-9H3/t32-,35-,36-,37-,38+,39-,40-/m1/s1

> <INCHI_KEY>
GJGVQYBUBAVMPV-NHZHIKGTSA-N

> <FORMULA>
C40H46O20

> <MOLECULAR_WEIGHT>
846.788

> <EXACT_MASS>
846.258243881

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
83.72159217806663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2R)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_LOGP>
1.4590608719999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.868413311234995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.824498053882215

> <JCHEM_POLAR_SURFACE_AREA>
255.15999999999994

> <JCHEM_REFRACTIVITY>
196.1628

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2R)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.564  -6.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.976  -6.311   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.746  -7.645   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.976  -8.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.564  -8.978   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.746 -10.312   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.746  -4.977   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.286  -4.977   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.056  -6.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.286  -7.645   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.596  -6.311   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.976  -3.644   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.564  -0.976   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.976  -0.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.746  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.286  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.056  -3.644   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.056  -0.976   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.286   0.357   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.056   1.691   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.596   1.691   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.366   3.025   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.596   4.358   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.056   4.358   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.366   5.692   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.366   0.357   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.906   0.357   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.676   1.691   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.906   3.025   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.216   1.691   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.596  -0.976   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334   0.357   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.874   0.357   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.644  -0.976   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.184  -0.976   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.954  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.184  -3.644   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.954  -4.977   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.494  -4.977   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.184  -6.311   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.954   0.357   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.494   0.357   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.264  -0.976   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.494  -2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.804  -0.976   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.184   1.691   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.954   3.025   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.184   4.358   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.954   5.692   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.644   4.358   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.644   1.691   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.874   3.025   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.334   3.025   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.564   4.358   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.564   1.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12    4                                                       
CONECT   18    3   19   37                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   23                                                       
CONECT   37   18   38                                                       
CONECT   38   37   39   56                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   40   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   38   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4S,5R,6R)-3,4,5-Tris(acetyloxy)-6-{[(1R,2R)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₀H₄₆O₂₀

Average Mass

846.7880 Da

Monoisotopic Mass

846.25824 Da

IUPAC Name

[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2R)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2R)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CO[C@@H]([C@@H](CCC(=O)C1=CC=C(OC(C)=O)C(OC(C)=O)=C1)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C1=CC=C(OC(C)=O)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C40H46O20/c1-19(41)51-18-35-37(56-24(6)46)38(57-25(7)47)39(58-26(8)48)40(60-35)59-32(36(50-9)28-11-14-31(53-21(3)43)34(17-28)55-23(5)45)15-12-29(49)27-10-13-30(52-20(2)42)33(16-27)54-22(4)44/h10-11,13-14,16-17,32,35-40H,12,15,18H2,1-9H3/t32-,35-,36-,37-,38+,39-,40-/m1/s1

InChI Key

GJGVQYBUBAVMPV-NHZHIKGTSA-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
Molineria capitulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl-phenylketone
Alkyl glycoside
Butyrophenone
Glycosyl compound
O-glycosyl compound
Phenol ester
Phenylketone
Benzylether
Phenoxy compound
Benzoyl
Aryl alkyl ketone
Aryl ketone
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Acetal
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	1.46	ChemAxon
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	255.16 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	196.16 m³·mol⁻¹	ChemAxon
Polarizability	83.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162886266

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate (NP0298179)

MOL for NP0298179 ([(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate)

3D MOL for NP0298179 ([(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate)

3D SDF for NP0298179 ([(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate)

3D-SDF for NP0298179 ([(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate)

PDB for NP0298179 ([(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate)

3D PDB for NP0298179 ([(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate)

SMILES for NP0298179 ([(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate)

INCHI for NP0298179 ([(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate)

Structure for NP0298179 ([(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate)

3D Structure for NP0298179 ([(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-{[(1r,2r)-1,5-bis[3,4-bis(acetyloxy)phenyl]-1-methoxy-5-oxopentan-2-yl]oxy}oxan-2-yl]methyl acetate)