NP-MRD: Showing NP-Card for (2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate (NP0204897)

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Record Information

Version

2.0

Created at

2022-09-05 00:41:30 UTC

Updated at

2022-09-05 00:41:30 UTC

NP-MRD ID

NP0204897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate

Description

[(2S)-2-[[(9Z,12Z,15Z)-1-Oxo-9,12,15-octadecatrienyl]oxy]-3-(hexadecanoyloxy)propyl]6-O-[3-O-[(9Z,12Z)-1-oxo-9,12-octadecadienyl]-alpha-D-galactopyranosyl]-beta-D-galactopyranoside belongs to the class of organic compounds known as 3-o-beta-d-digalactosyl-sn-glycerols. These are glycosylglycerols carrying a beta-D-digalactose at the 3-position of the glycerol moiety. (2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate is found in Lycium barbarum. Based on a literature review very few articles have been published on [(2S)-2-[[(9Z,12Z,15Z)-1-Oxo-9,12,15-octadecatrienyl]oxy]-3-(hexadecanoyloxy)propyl]6-O-[3-O-[(9Z,12Z)-1-oxo-9,12-octadecadienyl]-alpha-D-galactopyranosyl]-beta-D-galactopyranoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052202412D          

 83 84  0  0  1  0            999 V2000
   -2.7296   -6.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -6.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052202412D          

 83 84  0  0  1  0            999 V2000
   -2.7296   -6.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -6.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9964  -20.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380  -19.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079  -19.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496  -19.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8195  -19.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478  -20.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062  -21.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4345  -21.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045  -22.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328  -23.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1027  -23.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443  -22.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5143  -23.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559  -22.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9258  -22.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5674  -22.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415  -17.4569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1999  -17.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033  -15.7529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5317  -16.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334  -15.4565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9918  -15.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051  -14.6416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7352  -14.3452    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
  3  4  2  0  0  0  0
  4  5  1  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  2  0  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  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  2  0  0  0  0
 24 26  1  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
 29 30  1  0  0  0  0
 30 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 55 76  1  0  0  0  0
 48 76  1  0  0  0  0
 76 77  1  1  0  0  0
 45 78  1  0  0  0  0
 78 79  1  6  0  0  0
 78 80  1  0  0  0  0
 80 81  1  6  0  0  0
 80 82  1  0  0  0  0
 43 82  1  0  0  0  0
 82 83  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0204897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C67H116O16/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-58(70)80-54(51-77-57(69)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)52-78-66-63(75)62(74)60(72)56(82-66)53-79-67-64(76)65(61(73)55(50-68)81-67)83-59(71)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,54-56,60-68,72-76H,4-6,8-9,11-15,18,21-24,29-53H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-/t54-,55-,56-,60+,61+,62+,63-,64-,65+,66-,67+/m1/s1

> <INCHI_KEY>
JEVGMQRQCIITLN-NEHAYREDSA-N

> <FORMULA>
C67H116O16

> <MOLECULAR_WEIGHT>
1177.649

> <EXACT_MASS>
1176.826337655

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
140.54924996630962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-{[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_LOGP>
15.35114276966667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.451524522553502

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.932965787875771

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981102792265598

> <JCHEM_POLAR_SURFACE_AREA>
237.19999999999996

> <JCHEM_REFRACTIVITY>
330.10389999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.095 -11.427   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.293 -12.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.730 -11.842   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.928 -12.810   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.688 -14.331   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.886 -15.299   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.646 -16.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.209 -17.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.970 -18.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.532 -19.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.574 -16.959   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.377 -15.991   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.939 -16.544   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.700 -18.065   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.263 -18.618   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.023 -20.140   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.414 -20.693   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.612 -19.725   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.654 -22.214   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.091 -22.767   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.289 -21.799   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.726 -22.352   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.923 -21.384   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.684 -19.863   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.361 -21.937   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.558 -20.969   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.996 -21.523   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.193 -20.554   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.630 -21.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.828 -20.140   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.265 -20.693   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.463 -19.725   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.900 -20.278   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.098 -19.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.535 -19.863   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.733 -18.895   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.170 -19.448   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.368 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.805 -19.033   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.330 -24.288   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.768 -24.842   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.007 -26.363   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.444 -26.916   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.684 -28.437   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.121 -28.991   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.361 -30.512   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.798 -31.065   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.996 -30.097   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.433 -30.650   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.630 -29.682   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.068 -30.235   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.672 -32.171   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.110 -32.724   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.475 -33.139   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.714 -34.661   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.517 -35.629   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.079 -35.076   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.756 -37.150   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.193 -37.703   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.391 -36.735   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.828 -37.288   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      15.026 -36.320   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.463 -36.873   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.703 -38.395   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.505 -39.363   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.744 -40.884   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.182 -41.437   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.421 -42.958   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      18.858 -43.512   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      20.056 -42.544   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      21.493 -43.097   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      22.691 -42.129   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      24.128 -42.682   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      25.326 -41.714   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.037 -32.586   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       7.840 -33.554   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       4.486 -29.405   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       4.726 -30.927   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       3.049 -28.852   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       1.851 -29.820   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       2.810 -27.331   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       1.372 -26.778   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   21   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   82                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   78                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   76                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   76                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74                                                            
CONECT   76   55   48   77                                                  
CONECT   77   76                                                            
CONECT   78   45   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   43   83                                                  
CONECT   83   82                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  168    0
END

View in JSmol

Synonyms

Value	Source
[(2S)-2-[[(9Z,12Z,15Z)-1-oxo-9,12,15-Octadecatrienyl]oxy]-3-(hexadecanoyloxy)propyl]6-O-[3-O-[(9Z,12Z)-1-oxo-9,12-octadecadienyl]-a-D-galactopyranosyl]-b-D-galactopyranoside	Generator
[(2S)-2-[[(9Z,12Z,15Z)-1-oxo-9,12,15-Octadecatrienyl]oxy]-3-(hexadecanoyloxy)propyl]6-O-[3-O-[(9Z,12Z)-1-oxo-9,12-octadecadienyl]-α-D-galactopyranosyl]-β-D-galactopyranoside	Generator

Chemical Formula

C₆₇H₁₁₆O₁₆

Average Mass

1177.6490 Da

Monoisotopic Mass

1176.82634 Da

IUPAC Name

(2S)-1-{[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

InChI Identifier

InChI=1S/C67H116O16/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-58(70)80-54(51-77-57(69)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)52-78-66-63(75)62(74)60(72)56(82-66)53-79-67-64(76)65(61(73)55(50-68)81-67)83-59(71)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,54-56,60-68,72-76H,4-6,8-9,11-15,18,21-24,29-53H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-/t54-,55-,56-,60+,61+,62+,63-,64-,65+,66-,67+/m1/s1

InChI Key

JEVGMQRQCIITLN-NEHAYREDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lycium barbarum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-beta-d-digalactosyl-sn-glycerols. These are glycosylglycerols carrying a beta-D-digalactose at the 3-position of the glycerol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

3-O-beta-D-digalactosyl-sn-glycerols

Alternative Parents

Substituents

3-o-beta-d-digalactosyl-sn-glycerol
Glycosyldiacylglycerol
Glycosyldiradylglycerol
Saccharolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Octadecanoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Oxane
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
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	15.35	ChemAxon
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	237.2 Å²	ChemAxon
Rotatable Bond Count	55	ChemAxon
Refractivity	330.1 m³·mol⁻¹	ChemAxon
Polarizability	140.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

102031332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate (NP0204897)

MOL for NP0204897 ((2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

3D MOL for NP0204897 ((2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

3D SDF for NP0204897 ((2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

3D-SDF for NP0204897 ((2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

PDB for NP0204897 ((2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

3D PDB for NP0204897 ((2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

SMILES for NP0204897 ((2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

INCHI for NP0204897 ((2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

Structure for NP0204897 ((2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

3D Structure for NP0204897 ((2s)-1-{[(2r,3r,4s,5r,6r)-6-({[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(9z,12z)-octadeca-9,12-dienoyloxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)