NP-MRD: Showing NP-Card for (2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate (NP0316813)

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Record Information

Version

2.0

Created at

2022-09-11 16:14:51 UTC

Updated at

2022-09-11 16:14:51 UTC

NP-MRD ID

NP0316813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate

Description

Dgdg(18:2(9Z,12z)/14:0) 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. Thus, DGDG(18:2(9Z,12Z)/14:0) Is considered to be a glycosyldiradylglycerol. (2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate is found in Leptolyngbya tenuis. Based on a literature review very few articles have been published on Dgdg(18:2(9Z,12z)/14:0).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218142D          

 62 63  0  0  1  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 C   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  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  1  0  0  0
 27 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  1  0  0  0
 22 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 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
M  END

     RDKit          3D

146147  0  0  0  0  0  0  0  0999 V2000
  -10.0218    4.4157   -5.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9362    5.2108   -4.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9458    5.6913   -5.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141    6.4752   -4.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406    5.6409   -3.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    6.4395   -3.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    6.0813   -3.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    4.8101   -4.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    3.9298   -3.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    3.4581   -3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    3.7507   -4.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    2.4428   -4.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    2.5967   -6.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.1981   -6.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779    0.2316   -5.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -1.1289   -6.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1813   -2.2534   -4.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -1.8036   -4.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -2.8463   -2.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3659   -3.5163   -0.7813 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7382   -4.9446   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -5.2690   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9947   -3.6955   -1.1039 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8856   -2.3394   -1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -1.7387    0.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0296   -2.5268    1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -2.0923    2.4250 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7316   -2.7553    3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -2.4190    2.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4738   -0.2787    2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7170    0.0292    1.4485 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6265    1.4302    1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360   -0.4008    0.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4350   -0.4597   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -4.9801   -1.0486 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7065   -5.5899   -2.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8495   -7.1013   -0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -5.9972   -0.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1484   -6.1373    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0422   -2.5070    6.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7710   -1.3378    8.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    0.0092    7.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    0.7615    8.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0317    1.9281    6.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7432    5.1179   -5.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5460    3.7469   -5.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6741    0.6507   -5.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112218142D          

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M  END
> <DATABASE_ID>
NP0316813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H84O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h11,13,16-17,35-37,40-48,51-56H,3-10,12,14-15,18-34H2,1-2H3/b13-11-,17-16-/t35-,36-,37-,40+,41+,42+,43+,44-,45-,46-,47+/m1/s1

> <INCHI_KEY>
MFCADNGFFFAZEZ-DLFAOARNSA-N

> <FORMULA>
C47H84O15

> <MOLECULAR_WEIGHT>
889.174

> <EXACT_MASS>
888.581022005

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
102.42873254874155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(tetradecanoyloxy)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_LOGP>
7.737579177333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924895860126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
234.75870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(tetradecanoyloxy)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.004 -21.560   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.005 -23.870   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      21.339 -26.180   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      24.006 -27.720   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      26.674 -27.720   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      30.675 -28.490   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      29.341 -30.800   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      26.674 -32.340   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      25.340 -30.030   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      24.006 -30.800   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      20.005 -30.030   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.338 -28.490   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.338 -25.410   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      21.339 -23.100   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      38.677 -20.790   0.000  0.00  0.00           C+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                                                       
CONECT   22   21   23   47                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   27   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   25   46                                                  
CONECT   46   45                                                            
CONECT   47   22   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₈₄O₁₅

Average Mass

889.1740 Da

Monoisotopic Mass

888.58102 Da

IUPAC Name

(2S)-2-(tetradecanoyloxy)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

(2S)-2-(tetradecanoyloxy)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C47H84O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h11,13,16-17,35-37,40-48,51-56H,3-10,12,14-15,18-34H2,1-2H3/b13-11-,17-16-/t35-,36-,37-,40+,41+,42+,43+,44-,45-,46-,47+/m1/s1

InChI Key

MFCADNGFFFAZEZ-DLFAOARNSA-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
Leptolyngbya tenuis	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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Octadecanoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Oxane
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
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	7.74	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	234.76 m³·mol⁻¹	ChemAxon
Polarizability	102.43 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

162887201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate (NP0316813)

MOL for NP0316813 ((2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate)

3D MOL for NP0316813 ((2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate)

3D SDF for NP0316813 ((2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate)

3D-SDF for NP0316813 ((2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate)

PDB for NP0316813 ((2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate)

3D PDB for NP0316813 ((2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate)

SMILES for NP0316813 ((2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate)

INCHI for NP0316813 ((2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate)

Structure for NP0316813 ((2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate)

3D Structure for NP0316813 ((2s)-2-(tetradecanoyloxy)-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate)