NP-MRD: Showing NP-Card for (2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate (NP0262613)

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Record Information

Version

2.0

Created at

2022-09-08 05:29:50 UTC

Updated at

2022-09-08 05:29:50 UTC

NP-MRD ID

NP0262613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate

Description

(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate 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. (2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate is found in Heterosigma akashiwo. Based on a literature review very few articles have been published on (2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082207302D          

 68 69  0  0  1  0            999 V2000
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   -8.7138   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3013   -7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8263   -7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9513   -0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4263    0.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7763    0.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3013   -0.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7138    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -0.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0638    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638   -1.1862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2388   -1.1862    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  2  0  0  0  0
 13 14  1  0  0  0  0
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 37 38  1  0  0  0  0
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 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  6  0  0  0
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  6  0  0  0
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 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
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 61 62  1  1  0  0  0
 49 63  1  0  0  0  0
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 65 66  1  6  0  0  0
 65 67  1  0  0  0  0
 47 67  1  0  0  0  0
 67 68  1  1  0  0  0
M  END

     RDKit          3D

150151  0  0  0  0  0  0  0  0999 V2000
    4.9863   -2.3062   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -3.1663   -1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7392   -6.1427   -2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6696   -6.7899   -2.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0447    1.2285   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    1.3031   -2.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9320    3.5400   -4.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7026    3.2754   -4.8505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2078    2.8175   -6.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2732    2.6450   -5.6727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2532    1.7473   -5.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4548   -1.2848   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -3.7807   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 52 61  1  0  0  0  0
 61 62  1  1  0  0  0
 49 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 65 66  1  6  0  0  0
 65 67  1  0  0  0  0
 47 67  1  0  0  0  0
 67 68  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0262613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[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)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C53H82O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-45(56)66-41(38-63-44(55)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h5-8,11-14,17-19,21-22,24-25,27-28,30,41-43,46-54,57-62H,3-4,9-10,15-16,20,23,26,29,31-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-,42+,43+,46-,47-,48-,49-,50+,51+,52+,53-/m0/s1

> <INCHI_KEY>
DJKSRTYQAWKUME-FVLXDACASA-N

> <FORMULA>
C53H82O15

> <MOLECULAR_WEIGHT>
959.224

> <EXACT_MASS>
958.56537194

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
106.26453350586571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_LOGP>
7.871539570666668

> <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>
270.1809

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.266  -7.549   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.496  -6.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.956  -6.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.186  -7.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.956  -8.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.496  -8.883   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.266 -10.216   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.496 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.266 -12.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.496 -14.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.956 -14.217   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.186 -15.551   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.646 -15.551   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.876 -14.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336 -14.217   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.566 -12.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.876 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.646 -10.216   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.876  -8.883   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336  -8.883   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -11.646  -7.549   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.876  -6.215   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -6.215   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.566  -7.549   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.026  -7.549   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.256  -6.215   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.256  -8.883   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.716  -8.883   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.946 -10.216   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.716 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.946 -12.884   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.406 -12.884   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.636 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.096 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.674 -10.216   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.096  -8.883   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.674  -7.549   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.096  -6.215   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.636  -6.215   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.406  -4.882   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.946  -4.882   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.716  -6.215   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.946  -7.549   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.646  -4.882   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -13.186  -4.882   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -13.956  -3.548   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -15.496  -3.548   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -16.266  -2.214   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.806  -2.214   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -18.576  -0.881   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -20.116  -0.881   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -20.886  -2.214   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -22.426  -2.214   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -23.196  -3.548   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -24.736  -3.548   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -23.196  -0.881   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -24.736  -0.881   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -22.426   0.453   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -23.196   1.787   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -20.886   0.453   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -20.116   1.787   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -15.496  -0.881   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -16.266   0.453   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -13.956  -0.881   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -13.186   0.453   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -13.186  -2.214   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -11.646  -2.214   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   23   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   67                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   63                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   52   62                                                  
CONECT   62   61                                                            
CONECT   63   49   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   47   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

View in JSmol

Synonyms

Value	Source
(2R)-1-[(6Z,9Z,12Z,15Z)-Octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid	Generator

Chemical Formula

C₅₃H₈₂O₁₅

Average Mass

959.2240 Da

Monoisotopic Mass

958.56537 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[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)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

InChI Identifier

InChI=1S/C53H82O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-45(56)66-41(38-63-44(55)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h5-8,11-14,17-19,21-22,24-25,27-28,30,41-43,46-54,57-62H,3-4,9-10,15-16,20,23,26,29,31-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-,42+,43+,46-,47-,48-,49-,50+,51+,52+,53-/m0/s1

InChI Key

DJKSRTYQAWKUME-FVLXDACASA-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
Heterosigma akashiwo	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
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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

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

163044400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate (NP0262613)

MOL for NP0262613 ((2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate)

3D MOL for NP0262613 ((2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate)

3D SDF for NP0262613 ((2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate)

3D-SDF for NP0262613 ((2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate)

PDB for NP0262613 ((2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate)

3D PDB for NP0262613 ((2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate)

SMILES for NP0262613 ((2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate)

INCHI for NP0262613 ((2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate)

Structure for NP0262613 ((2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate)

3D Structure for NP0262613 ((2r)-1-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyloxy]-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}propan-2-yl (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate)