NP-MRD: Showing NP-Card for GGL 2 (NP0003303)

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Record Information

Version

1.0

Created at

2020-12-09 00:32:55 UTC

Updated at

2021-07-15 16:46:04 UTC

NP-MRD ID

NP0003303

Secondary Accession Numbers

None

Natural Product Identification

Common Name

GGL 2

Provided By

NPAtlas

Description

(3R,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as glycosylmonoalkylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ether linkage. GGL 2 is found in Microbacterium sp. It was first documented in 2000 (PMID: 10843572). Based on a literature review very few articles have been published on (3R,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

101102  0  0  0  0            999 V2000
   12.7151    0.9539   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2944    0.8901   -0.4387 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1615    1.7669    0.7902 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4858    3.1954    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    1.7409    1.3481 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3438    0.3611    1.7559 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9525    0.3563    2.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8904    0.8200    1.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8243   -0.0453    0.1296 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5542   -1.4735    0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2849   -1.7577    1.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0283   -1.3562    0.3633 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8783   -1.7303    1.2475 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5506   -1.3895    0.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3583   -2.1245   -0.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2611   -2.0074   -1.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -1.0291   -1.9856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8712    0.1016   -1.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4700    1.0638   -2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -0.3235   -0.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9860   -0.9403   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.3121   -1.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2893   -1.0532   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -0.4122   -3.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4527    0.6564   -3.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3387    1.3286   -4.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838    0.1165   -2.4115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4942   -0.2311   -3.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539   -0.4823   -1.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4521    0.1395   -0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3437   -0.6846    0.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2964   -0.5597    1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9982    0.5693    2.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7044    0.8703    3.6188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4260    1.9892    4.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4927    0.3262    2.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0573    1.4777    1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055   -0.7956    1.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5188   -2.0066    1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7331   -0.6379   -0.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0645    0.5851   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1617   -0.1046   -0.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1795    1.2263    0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3815    0.3099   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7706    0.8007   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0616    2.0034   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6148    1.2248   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566   -0.1593   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9041    1.4446    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2824    3.3681   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8501    3.9275    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5580    3.4579    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    2.4204    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    2.1522    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209   -0.1198    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3353   -0.3070    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600    1.0957    3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7195   -0.6183    2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.8057    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    1.8497    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    0.3395   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145    0.0302   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -2.0260   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808   -1.9618    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.2238    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922   -2.8532    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -1.8693   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -0.2699    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -2.7828    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.0523    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.2988    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -1.7732    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -2.0431   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -3.2403   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -1.3577   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -0.5666   -2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    0.7073   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568    1.7028   -2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    0.5573    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.0326    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    0.6947   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -1.1826   -3.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    0.1410   -4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    1.3565   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4085    0.8893   -5.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682    1.2175   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4023   -0.0332   -4.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -1.5658   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9576   -1.7279    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7269    1.4006    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9204    0.0067    4.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6252    1.1387    3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6935    2.5754    3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9971    0.1162    2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8907    1.2647    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642   -0.7670    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7679   -2.5254    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9194   -1.4859   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5893    0.4947   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994   -0.6994    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492    1.6424   -0.0840 H   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  1  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  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
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 22  1  0  0  0  0
 40 31  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  1  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
 11 65  1  0  0  0  0
 11 66  1  0  0  0  0
 12 67  1  0  0  0  0
 12 68  1  0  0  0  0
 13 69  1  0  0  0  0
 13 70  1  0  0  0  0
 14 71  1  0  0  0  0
 14 72  1  0  0  0  0
 15 73  1  0  0  0  0
 15 74  1  0  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 18 77  1  1  0  0  0
 19 78  1  0  0  0  0
 20 79  1  0  0  0  0
 20 80  1  0  0  0  0
 22 81  1  6  0  0  0
 24 82  1  6  0  0  0
 25 83  1  0  0  0  0
 25 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 86  1  1  0  0  0
 28 87  1  0  0  0  0
 29 88  1  6  0  0  0
 31 89  1  1  0  0  0
 33 90  1  6  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 94  1  1  0  0  0
 37 95  1  0  0  0  0
 38 96  1  6  0  0  0
 39 97  1  0  0  0  0
 40 98  1  6  0  0  0
 41 99  1  0  0  0  0
 42100  1  1  0  0  0
 43101  1  0  0  0  0
M  END

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
   12.7151    0.9539   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2944    0.8901   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1615    1.7669    0.7902 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4858    3.1954    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    1.7409    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3438    0.3611    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    0.3563    2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    0.8200    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243   -0.0453    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -1.4735    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849   -1.7577    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283   -1.3562    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.7303    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -1.3895    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -2.1245   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.0074   -1.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -1.0291   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    0.1016   -1.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4700    1.0638   -2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -0.3235   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -0.9403   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.3121   -1.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2893   -1.0532   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -0.4122   -3.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4527    0.6564   -3.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    1.3286   -4.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838    0.1165   -2.4115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4942   -0.2311   -3.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539   -0.4823   -1.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4521    0.1395   -0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3437   -0.6846    0.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2964   -0.5597    1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9982    0.5693    2.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7044    0.8703    3.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4260    1.9892    4.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4927    0.3262    2.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0573    1.4777    1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055   -0.7956    1.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5188   -2.0066    1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7331   -0.6379   -0.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117083D          

101102  0  0  0  0            999 V2000
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 18 19  1  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  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
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 22  1  0  0  0  0
 40 31  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  1  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
 11 65  1  0  0  0  0
 11 66  1  0  0  0  0
 12 67  1  0  0  0  0
 12 68  1  0  0  0  0
 13 69  1  0  0  0  0
 13 70  1  0  0  0  0
 14 71  1  0  0  0  0
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 19 78  1  0  0  0  0
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 20 80  1  0  0  0  0
 22 81  1  6  0  0  0
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 26 85  1  0  0  0  0
 27 86  1  1  0  0  0
 28 87  1  0  0  0  0
 29 88  1  6  0  0  0
 31 89  1  1  0  0  0
 33 90  1  6  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 94  1  1  0  0  0
 37 95  1  0  0  0  0
 38 96  1  6  0  0  0
 39 97  1  0  0  0  0
 40 98  1  6  0  0  0
 41 99  1  0  0  0  0
 42100  1  1  0  0  0
 43101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003303

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[C@]([H])(O[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O13/c1-3-19(2)13-11-9-7-5-4-6-8-10-12-14-39-17-20(33)18-40-29-27(38)28(24(35)22(16-32)41-29)43-30-26(37)25(36)23(34)21(15-31)42-30/h19-38H,3-18H2,1-2H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,30-/m1/s1

> <INCHI_KEY>
WGDZUOQBJOPXNR-KOJPYYDISA-N

> <FORMULA>
C30H58O13

> <MOLECULAR_WEIGHT>
626.781

> <EXACT_MASS>
626.387741928

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
68.92526028243151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2R)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.3190459506666685

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.440969055166704

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.93226474585873

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
154.5261

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2R)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
   12.7151    0.9539   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2944    0.8901   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1615    1.7669    0.7902 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4858    3.1954    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    1.7409    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3438    0.3611    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    0.3563    2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    0.8200    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243   -0.0453    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -1.4735    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849   -1.7577    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283   -1.3562    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.7303    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -1.3895    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -2.1245   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.0074   -1.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4700    1.0638   -2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -0.3235   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -0.9403   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2893   -1.0532   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6702    2.4204    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 29 42  1  0
 42 43  1  0
 42 22  1  0
 40 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  1
 19 78  1  0
 20 79  1  0
 20 80  1  0
 22 81  1  6
 24 82  1  6
 25 83  1  0
 25 84  1  0
 26 85  1  0
 27 86  1  1
 28 87  1  0
 29 88  1  6
 31 89  1  1
 33 90  1  6
 34 91  1  0
 34 92  1  0
 35 93  1  0
 36 94  1  1
 37 95  1  0
 38 96  1  6
 39 97  1  0
 40 98  1  6
 41 99  1  0
 42100  1  1
 43101  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      12.715   0.954  -0.980  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.294   0.890  -0.439  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.162   1.767   0.790  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.486   3.195   0.420  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.766   1.741   1.348  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.344   0.361   1.756  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.952   0.356   2.321  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.890   0.820   1.378  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.824  -0.045   0.130  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.554  -1.474   0.454  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.285  -1.758   1.162  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.028  -1.356   0.363  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.878  -1.730   1.248  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.551  -1.389   0.586  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.358  -2.124  -0.683  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.261  -2.007  -1.388  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.343  -1.029  -1.986  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.871   0.102  -1.152  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.470   1.064  -2.036  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.841  -0.324  -0.111  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.986  -0.940  -0.445  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.936  -0.312  -1.207  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.289  -1.053  -2.310  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.159  -0.412  -3.131  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.453   0.656  -3.927  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.339   1.329  -4.777  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.384   0.117  -2.412  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.494  -0.231  -3.170  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.454  -0.482  -1.013  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.452   0.140  -0.294  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.344  -0.685   0.362  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.296  -0.560   1.728  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.998   0.569   2.176  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.704   0.870   3.619  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.426   1.989   4.027  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.493   0.326   2.031  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.057   1.478   1.504  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.706  -0.796   1.008  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.519  -2.007   1.698  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.733  -0.638  -0.141  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.065   0.585  -0.741  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.162  -0.105  -0.334  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.180   1.226   0.096  0.00  0.00           O+0
HETATM   44  H   UNK     0      13.382   0.310  -0.379  0.00  0.00           H+0
HETATM   45  H   UNK     0      12.771   0.801  -2.055  0.00  0.00           H+0
HETATM   46  H   UNK     0      13.062   2.003  -0.771  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.615   1.225  -1.248  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.057  -0.159  -0.206  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.904   1.445   1.568  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.282   3.368  -0.678  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.850   3.928   0.938  0.00  0.00           H+0
HETATM   52  H   UNK     0      12.558   3.458   0.563  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.670   2.420   2.228  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.082   2.152   0.587  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.021  -0.120   2.479  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.335  -0.307   0.856  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.960   1.096   3.175  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.720  -0.618   2.798  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.903   0.806   1.852  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.105   1.850   1.055  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.942   0.340  -0.451  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.715   0.030  -0.501  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.529  -2.026  -0.525  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.381  -1.962   1.017  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.165  -1.224   2.128  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.192  -2.853   1.294  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.067  -1.869  -0.605  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.061  -0.270   0.142  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.908  -2.783   1.578  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.935  -1.052   2.143  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.526  -0.299   0.544  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.754  -1.773   1.301  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.292  -2.043  -1.346  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.450  -3.240  -0.383  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.256  -1.358  -2.607  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.283  -0.567  -2.859  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.087   0.707  -0.654  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.757   1.703  -2.351  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.040   0.557   0.602  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.301  -1.033   0.596  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.557   0.695  -1.485  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.530  -1.183  -3.884  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.712   0.141  -4.604  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.861   1.357  -3.327  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.409   0.889  -5.664  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.368   1.218  -2.332  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.402  -0.033  -4.114  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.494  -1.566  -1.021  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.958  -1.728   0.130  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.727   1.401   1.503  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.920   0.007   4.268  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.625   1.139   3.759  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.694   2.575   3.269  0.00  0.00           H+0
HETATM   94  H   UNK     0     -10.997   0.116   2.989  0.00  0.00           H+0
HETATM   95  H   UNK     0     -11.891   1.265   0.978  0.00  0.00           H+0
HETATM   96  H   UNK     0     -11.764  -0.767   0.704  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.768  -2.525   1.365  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.919  -1.486  -0.855  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.589   0.495  -1.553  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.999  -0.699   0.601  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.049   1.642  -0.084  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4    5   49                                             
CONECT    4    3   50   51   52                                             
CONECT    5    3    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   57   58                                             
CONECT    8    7    9   59   60                                             
CONECT    9    8   10   61   62                                             
CONECT   10    9   11   63   64                                             
CONECT   11   10   12   65   66                                             
CONECT   12   11   13   67   68                                             
CONECT   13   12   14   69   70                                             
CONECT   14   13   15   71   72                                             
CONECT   15   14   16   73   74                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   75   76                                             
CONECT   18   17   19   20   77                                             
CONECT   19   18   78                                                       
CONECT   20   18   21   79   80                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   42   81                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   27   82                                             
CONECT   25   24   26   83   84                                             
CONECT   26   25   85                                                       
CONECT   27   24   28   29   86                                             
CONECT   28   27   87                                                       
CONECT   29   27   30   42   88                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   40   89                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   36   90                                             
CONECT   34   33   35   91   92                                             
CONECT   35   34   93                                                       
CONECT   36   33   37   38   94                                             
CONECT   37   36   95                                                       
CONECT   38   36   39   40   96                                             
CONECT   39   38   97                                                       
CONECT   40   38   41   31   98                                             
CONECT   41   40   99                                                       
CONECT   42   29   43   22  100                                             
CONECT   43   42  101                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   22                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   31                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  204    0
END

RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
   12.7151    0.9539   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2944    0.8901   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1615    1.7669    0.7902 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4858    3.1954    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    1.7409    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3438    0.3611    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    0.3563    2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    0.8200    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243   -0.0453    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -1.4735    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849   -1.7577    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283   -1.3562    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.7303    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -1.3895    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -2.1245   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.0074   -1.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -1.0291   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    0.1016   -1.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4700    1.0638   -2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -0.3235   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -0.9403   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.3121   -1.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2893   -1.0532   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -0.4122   -3.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4527    0.6564   -3.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    1.3286   -4.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838    0.1165   -2.4115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4942   -0.2311   -3.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539   -0.4823   -1.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4521    0.1395   -0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3437   -0.6846    0.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2964   -0.5597    1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9982    0.5693    2.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7044    0.8703    3.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4260    1.9892    4.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4927    0.3262    2.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0573    1.4777    1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055   -0.7956    1.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5188   -2.0066    1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7331   -0.6379   -0.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0645    0.5851   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1617   -0.1046   -0.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1795    1.2263    0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3815    0.3099   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7706    0.8007   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0616    2.0034   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6148    1.2248   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566   -0.1593   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9041    1.4446    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2824    3.3681   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8501    3.9275    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5580    3.4579    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    2.4204    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    2.1522    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209   -0.1198    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3353   -0.3070    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600    1.0957    3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7195   -0.6183    2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.8057    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    1.8497    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    0.3395   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145    0.0302   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -2.0260   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808   -1.9618    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.2238    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922   -2.8532    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -1.8693   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -0.2699    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4023   -0.0332   -4.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -1.5658   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9576   -1.7279    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7269    1.4006    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6252    1.1387    3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6935    2.5754    3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9971    0.1162    2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8907    1.2647    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642   -0.7670    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7679   -2.5254    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9194   -1.4859   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5893    0.4947   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0492    1.6424   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2R)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2R)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C30H58O13/c1-3-19(2)13-11-9-7-5-4-6-8-10-12-14-39-17-20(33)18-40-29-27(38)28(24(35)22(16-32)41-29)43-30-26(37)25(36)23(34)21(15-31)42-30/h19-38H,3-18H2,1-2H3/t19?,20?,21-,22-,23-,24-,25+,26-,27+,28+,29+,30?/m1/s1

InChI Key

WGDZUOQBJOPXNR-KOJPYYDISA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Microbacterium sp.	NPAtlas	10843572

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylmonoalkylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ether linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosylmonoalkylglycerols

Alternative Parents

Substituents

Glycosylmonoalkylglycerol
Disaccharide
Glycosyl compound
O-glycosyl compound
Glycerol ether
Oxane
Secondary alcohol
Acetal
Polyol
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	2.19	ALOGPS
logP	1.32	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	154.53 m³·mol⁻¹	ChemAxon
Polarizability	68.93 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

NPAtlas ID

NPA019219

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588454

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wicke C, Huners M, Wray V, Nimtz M, Bilitewski U, Lang S: Production and structure elucidation of glycoglycerolipids from a marine sponge-associated microbacterium species. J Nat Prod. 2000 May;63(5):621-6. doi: 10.1021/np990313b. [PubMed:10843572 ]

Showing NP-Card for GGL 2 (NP0003303)

MOL for NP0003303 (GGL 2)

3D MOL for NP0003303 (GGL 2)

3D SDF for NP0003303 (GGL 2)

3D-SDF for NP0003303 (GGL 2)

PDB for NP0003303 (GGL 2)

3D PDB for NP0003303 (GGL 2)

SMILES for NP0003303 (GGL 2)

INCHI for NP0003303 (GGL 2)

Structure for NP0003303 (GGL 2)

3D Structure for NP0003303 (GGL 2)