NP-MRD: Showing NP-Card for 1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate (NP0147993)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 03:41:17 UTC

Updated at

2022-09-02 03:41:17 UTC

NP-MRD ID

NP0147993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

Description

1-(4-{[4-({4-[(4,5-Dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on 1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205412D          

 71 74  0  0  0  0            999 V2000
   -3.8447  -15.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322  -14.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322  -13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648  -13.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447  -12.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697  -12.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322  -11.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447  -11.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697  -11.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822  -11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072  -11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197  -12.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572  -11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572  -13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822  -13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7947  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572  -14.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322  -10.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072  -10.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -9.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -9.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -9.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -8.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -6.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -8.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -8.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -6.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -5.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -5.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -6.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -5.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -4.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   -4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   -4.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   -5.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -5.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   -6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   -6.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -8.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -8.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -9.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428  -10.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322  -10.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572  -10.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947  -11.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072  -11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746  -12.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947  -12.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697  -12.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072  -13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697  -14.0250    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 43 56  1  0  0  0  0
 37 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 35 59  1  0  0  0  0
 29 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 27 62  1  0  0  0  0
 62 63  2  0  0  0  0
 24 63  1  0  0  0  0
 22 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END

     RDKit          3D

161164  0  0  0  0  0  0  0  0999 V2000
   -5.6698    0.3234    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -0.2936    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.5312    2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855   -1.3575    2.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1423   -2.5592    2.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -0.9494    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414    0.2305    0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.8811   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -1.5617   -1.6371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2289   -2.1762   -2.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -1.4610   -1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -1.9178   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -1.2239   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.0468   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.7174   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    0.4772    1.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7237    1.5334    2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    1.0040    3.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9816    2.1035    4.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    0.4852    3.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5223   -0.8849    3.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.8600    1.8706 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4225    0.2573    1.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695    1.1413    1.8597 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1894    1.1141    3.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2462    0.2583    3.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5420    1.0196    3.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3227   -0.7218    1.9795 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4630   -1.4984    2.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452   -0.1018    0.5985 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4727    0.3183    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0147   -0.4046   -0.8814 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2933   -0.8146   -0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8621    0.2563    0.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3516    0.0601    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5592    1.6072   -0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7256    2.4168   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0630    1.6553   -1.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1133    1.9351   -2.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3099    0.4183   -2.1219 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1750    0.6421   -2.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3330    0.0181   -4.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    1.0329    0.6176 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9274    2.2889    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4219    2.9662   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    0.5448    0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6919   -0.5963   -0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -0.4020   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    0.4357   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.2699   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -2.2396   -2.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9861   -1.7555   -1.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1607   -0.2838   -2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735    0.2567   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5765    1.6987   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8396    2.3761   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9840    2.3753    0.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8302    3.1035    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2748    3.0099    0.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3931    4.4412    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7424    5.0097    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3119    2.9937    1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4042    2.2865    2.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484   -2.4610   -2.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9453   -3.2025   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8046   -3.2487   -0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459   -3.9233   -2.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9655   -2.8467   -2.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083   -4.6976   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0305   -5.3444   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7539   -6.0999   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    1.3060    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910   -0.3207    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638    0.5638    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459   -0.5223    3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.4549    3.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -1.8910    3.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -2.3803    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -0.4970    2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -2.9866    3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -2.1860    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -3.2930    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   -0.4863   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477   -2.0168   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -3.2389   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -2.8489   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -1.5915    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -0.4552    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    0.2101    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    3.0714    3.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    2.0168    5.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    2.1435    4.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    0.9388    3.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.2352    3.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    1.9773    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0205    2.1822    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -0.3510    4.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    1.6063    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3531    1.7670    4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3776    0.3462    3.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537   -1.4075    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4039   -2.1078    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9518   -0.9631   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022   -1.2562   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4198    0.2281    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8667    0.7506   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6762   -0.9754    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6558    0.4058    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8422    2.1893    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365    3.1789   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3469    2.5049   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7136    1.1588   -2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656   -0.2026   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4597    0.1530   -4.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2431    0.4406   -4.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4861   -1.0941   -3.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    0.9484   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288    3.1319   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    2.4838   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012    3.9692   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    1.3868   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -0.0017   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486   -1.4302   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    0.1574   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.3609   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.0817   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661   -3.3393   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -2.2021   -3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686   -1.9299   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088   -0.1903   -3.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419    0.3131   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3259   -0.3058   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5057    0.1544   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281    1.8154   -2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865    2.2248   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    3.4013   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7150    1.8374   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9407    1.3200    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8616    2.6207    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0130    3.1726    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8064    4.1561    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1601    2.4383    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3511    4.5687   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6188    5.0599    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5786    4.3501    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8578    5.9814   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6961    5.1832    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3401    2.7455    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3317    2.3009    3.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4013    1.2152    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041   -4.5647   -3.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5875   -3.2443   -3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3456   -2.0144   -3.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5997   -2.4387   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1099   -5.4164   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0956   -3.9636   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7207   -4.5575   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7104   -5.9960   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1954   -7.0018   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5585   -5.5045   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0709   -6.4808    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
 71 70  1  0
 70 69  1  0
 69 67  1  0
 67 68  1  0
 67 65  1  0
 65 66  2  0
 65 64  1  0
 64 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 59 62  1  0
 62 63  1  0
 52 51  1  0
 51  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 30 43  1  0
 43 44  1  0
 44 45  1  0
 22 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  2  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  4  1  0
  4  5  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 50 11  1  0
 46 16  1  0
 43 24  1  0
 40 32  1  0
 71159  1  0
 71160  1  0
 71161  1  0
 70157  1  0
 70158  1  0
 69155  1  0
 69156  1  0
 67151  1  6
 68152  1  0
 68153  1  0
 68154  1  0
 52129  1  1
 53130  1  0
 53131  1  0
 54132  1  0
 54133  1  0
 55134  1  0
 55135  1  0
 56136  1  0
 56137  1  0
 57138  1  1
 58139  1  0
 58140  1  0
 58141  1  0
 59142  1  6
 60143  1  0
 60144  1  0
 61145  1  0
 61146  1  0
 61147  1  0
 63148  1  0
 63149  1  0
 63150  1  0
 51127  1  0
 51128  1  0
  9 83  1  1
 10 84  1  0
 10 85  1  0
 12 86  1  0
 13 87  1  0
 16 88  1  1
 18 89  1  1
 19 90  1  0
 19 91  1  0
 19 92  1  0
 20 93  1  1
 21 94  1  0
 22 95  1  1
 24 96  1  6
 26 97  1  1
 27 98  1  0
 27 99  1  0
 27100  1  0
 28101  1  1
 29102  1  0
 30103  1  6
 32104  1  6
 34105  1  1
 35106  1  0
 35107  1  0
 35108  1  0
 36109  1  1
 37110  1  0
 38111  1  1
 39112  1  0
 40113  1  6
 42114  1  0
 42115  1  0
 42116  1  0
 43117  1  6
 45118  1  0
 45119  1  0
 45120  1  0
 46121  1  6
 48122  1  0
 48123  1  0
 48124  1  0
 49125  1  0
 50126  1  0
  4 79  1  1
  5 80  1  0
  5 81  1  0
  5 82  1  0
  3 77  1  0
  3 78  1  0
  2 75  1  0
  2 76  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
M  END


  Mrv1652309022205412D          

 71 74  0  0  0  0            999 V2000
   -3.8447  -15.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322  -14.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322  -13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648  -13.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447  -12.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697  -12.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322  -11.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447  -11.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697  -11.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822  -11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072  -11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197  -12.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572  -11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572  -13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822  -13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7947  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572  -14.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322  -10.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072  -10.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -9.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -9.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -9.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -8.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -6.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -8.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -8.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -6.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -5.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -5.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -6.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -5.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -4.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   -4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   -4.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   -5.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -5.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   -6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   -6.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -8.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -8.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -9.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428  -10.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322  -10.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572  -10.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947  -11.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072  -11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746  -12.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947  -12.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697  -12.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072  -13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697  -14.0250    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 43 56  1  0  0  0  0
 37 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 35 59  1  0  0  0  0
 29 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 27 62  1  0  0  0  0
 62 63  2  0  0  0  0
 24 63  1  0  0  0  0
 22 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(C)C(=O)OC(CCCCC(C)C(CC)OC)CC(CC1=CC=C(OC2OC(C)C(O)C(OC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4OC)C3OC)C2OC)C=C1)OC(=O)C(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3

> <INCHI_KEY>
NHXHDQFTVZUNTA-UHFFFAOYSA-N

> <FORMULA>
C53H90O18

> <MOLECULAR_WEIGHT>
1015.285

> <EXACT_MASS>
1014.612716058

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
112.87028632047227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
8.256446699333331

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.992113489391684

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.486296502098224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5614107098088756

> <JCHEM_POLAR_SURFACE_AREA>
225.81999999999996

> <JCHEM_REFRACTIVITY>
259.5821

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.177 -28.847   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.407 -27.514   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.177 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.407 -24.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.161 -25.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.177 -23.513   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.717 -23.513   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.407 -22.179   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.177 -20.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.717 -20.845   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.487 -22.179   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.027 -22.179   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.797 -23.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337 -23.513   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.107 -22.179   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.107 -24.846   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.647 -24.846   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.417 -26.180   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -13.337 -26.180   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -14.107 -27.514   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.407 -19.512   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.867 -19.512   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.097 -18.178   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.557 -18.178   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.787 -16.844   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.247 -16.844   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.523 -18.178   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.063 -18.178   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.833 -16.844   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.063 -15.511   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.833 -14.177   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.063 -12.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.373 -14.177   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.143 -12.843   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.143 -15.511   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.683 -15.511   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.453 -14.177   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.683 -12.843   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.453 -11.510   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.683 -10.176   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.993 -11.510   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.763 -10.176   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.763 -12.843   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.303 -12.843   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.073 -11.510   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.303 -10.176   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.073  -8.842   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.303  -7.508   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.613  -8.842   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.383  -7.508   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.383 -10.176   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.923 -10.176   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      13.613 -11.510   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.383 -12.843   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      15.923 -12.843   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.993 -14.177   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.763 -15.511   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.303 -15.511   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.373 -16.844   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.143 -18.178   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.373 -19.512   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.247 -19.512   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.787 -19.512   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -4.097 -20.845   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -4.867 -22.179   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -6.113 -23.084   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -4.097 -23.513   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -2.557 -23.513   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.867 -24.846   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.097 -26.180   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.557 -26.180   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19                                                            
CONECT   21    9   22                                                       
CONECT   22   21   23   64                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   63                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   62                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   59                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   59                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   56                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   56                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   45   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   43   37   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   35   29   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   27   63                                                       
CONECT   63   62   24                                                       
CONECT   64   22   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

View in JSmol

Synonyms

Value	Source
1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoic acid	Generator

Chemical Formula

C₅₃H₉₀O₁₈

Average Mass

1015.2850 Da

Monoisotopic Mass

1014.61272 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(C)C(=O)OC(CCCCC(C)C(CC)OC)CC(CC1=CC=C(OC2OC(C)C(O)C(OC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4OC)C3OC)C2OC)C=C1)OC(=O)C(C)CCC

InChI Identifier

InChI=1S/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3

InChI Key

NHXHDQFTVZUNTA-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Phenolic glycoside
Fatty acyl glycoside
Fatty alcohol ester
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Phenoxy compound
Phenol ether
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.63	ALOGPS
logS	-5	ALOGPS

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

163066028

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate (NP0147993)

MOL for NP0147993 (1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate)

3D MOL for NP0147993 (1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate)

3D SDF for NP0147993 (1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate)

3D-SDF for NP0147993 (1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate)

PDB for NP0147993 (1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate)

3D PDB for NP0147993 (1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate)

SMILES for NP0147993 (1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate)

INCHI for NP0147993 (1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate)

Structure for NP0147993 (1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate)

3D Structure for NP0147993 (1-(4-{[4-({4-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-5-hydroxy-3-methoxy-6-methyloxan-2-yl}oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate)