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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:26:27 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040847

Secondary Accession Numbers

HMDB40847

Metabolite Identification

Common Name

(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]

Description

(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 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 (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] has been detected, but not quantified in, fruits. This could make (S)-nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside].

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241207512D          

 57 60  0  0  0  0            999 V2000
   -5.5827   -4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -3.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -3.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -3.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -3.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -3.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -3.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -2.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -1.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -1.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -0.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    0.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -1.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -1.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    1.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    4.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -1.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -0.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  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
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 57  1  0  0  0  0
 51 52  1  0  0  0  0
 51 56  1  0  0  0  0
 52 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0040847
     RDKit          3D
(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L...
123126  0  0  0  0  0  0  0  0999 V2000
   -1.1519    4.7564    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    3.9768    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    2.4882    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    2.1350    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    1.9769    2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.4614    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -0.1326    3.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332   -1.0593    3.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -1.5129    2.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.7439    5.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -1.4344    6.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -1.7627    5.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.9686    5.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -1.4278    5.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    0.4085    6.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    1.8604    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    2.2442    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    1.2105    0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379    1.6407    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    0.6743    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -0.6197    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -1.3906    2.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -2.4633    2.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -3.0237    4.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -4.4368    4.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258   -2.9340    4.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.8421    5.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008   -2.9277    3.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665   -2.4554    3.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -2.0161    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -1.0513    1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    1.5661   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.2516   -0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    2.4968   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    3.7140   -1.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    2.7390   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.1691   -2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    3.1185   -2.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.8984   -2.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.7032   -3.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    2.4553   -3.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    1.4197   -4.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    0.3945   -3.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -0.5472   -4.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -0.6905   -3.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -1.4588   -4.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -0.6240   -5.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -2.7462   -4.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336   -3.8387   -3.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -2.9232   -4.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -4.1563   -4.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -1.8837   -4.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -2.1509   -2.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    1.5929   -4.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.6013   -6.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    2.9370   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    3.9740   -5.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    5.8211    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243    4.3499    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    4.4648   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    2.8709   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954    1.1159   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    2.1167    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    2.3000    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    2.3678    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113    0.2822    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    0.0199    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    0.2148    4.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -2.4977    3.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -0.7761    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -1.7839    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -1.7139    5.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -2.8550    4.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -2.0492    7.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.3547    6.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607   -2.7662    5.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701   -1.7065    6.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -0.5327    5.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.2258    4.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    1.1834    5.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378    0.5973    7.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    0.4910    7.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    3.0399    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    2.6834    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.0057    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.5868    3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -0.7584    3.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -2.3921    4.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -4.8388    3.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321   -5.0719    4.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -4.5498    5.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -3.8357    5.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080   -1.8782    6.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -3.9714    2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2819   -3.0875    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -2.6343    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241207512D          

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M  END
> <DATABASE_ID>
HMDB0040847

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-34(28(45)25(42)22(54-38)16-50-35-30(47)26(43)23(40)19(5)51-35)56-37-32(49)29(46)33(21(7)53-37)55-36-31(48)27(44)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14+

> <INCHI_KEY>
RTDSIIMUYUALQO-NBVRZTHBSA-N

> <FORMULA>
C39H66O18

> <MOLECULAR_WEIGHT>
822.9305

> <EXACT_MASS>
822.424915308

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
86.03356367722986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.3645940449999982

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18513899070713

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7516220958282

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64896557544842

> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993

> <JCHEM_REFRACTIVITY>
199.03130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040847
     RDKit          3D
(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L...
123126  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.421  -7.501   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.089  -6.734   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.757  -7.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.425  -6.734   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.092  -7.501   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.760  -6.734   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.428  -7.501   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.096  -6.734   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.236  -7.501   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.568  -6.734   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.900  -7.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.232  -6.734   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.089  -5.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.760  -5.194   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.798  -5.399   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.338  -5.399   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.196  -3.910   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.685  -3.525   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.095  -2.044   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.017  -0.948   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.529  -1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.116  -2.817   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.424  -2.817   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.959  -1.893   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.549  -0.235   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.428   0.535   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.587  -1.659   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.665  -2.758   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.189  -0.564   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.959   0.776   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.504   0.776   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.285  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.504  -1.893   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.269  -3.228   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.825  -0.564   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.269   2.111   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.189   2.111   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.861   3.497   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.091   4.827   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.861   6.167   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.406   6.167   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.186   4.827   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.406   3.497   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.171   2.162   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.726   4.827   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.171   7.501   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.091   7.501   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.861  -1.790   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.091  -0.461   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.861   0.879   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.406   0.879   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.186  -0.461   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.406  -1.790   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.171  -3.125   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.726  -0.461   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.171   2.214   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.091   2.214   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   16                                             
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    2                                                            
CONECT   14    6                                                            
CONECT   15   10   17                                                       
CONECT   16   10                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   29   33                                                  
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   19   28                                                       
CONECT   28   27   48                                                       
CONECT   29   24   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   24   32   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31   38                                                       
CONECT   37   30                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
CONECT   48   28   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   48   52   54                                                  
CONECT   54   53                                                            
CONECT   55   52                                                            
CONECT   56   51                                                            
CONECT   57   50                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

COMPND    HMDB0040847
HETATM    1  C1  UNL     1      -1.152   4.756   1.820  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.034   3.977   0.758  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.129   2.488   0.853  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.488   2.135   0.231  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.186   1.977   2.269  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.309   0.461   2.199  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.370  -0.133   3.552  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.533  -1.059   3.941  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.514  -1.513   2.957  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.503  -1.744   5.245  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.527  -1.434   6.253  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.892  -1.763   5.862  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.948  -0.969   5.966  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.311  -1.428   5.521  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.867   0.408   6.538  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.172   1.860   0.068  1.00  0.00           O  
HETATM   17  C16 UNL     1       1.110   2.244   0.337  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.833   1.211   0.935  1.00  0.00           O  
HETATM   19  C17 UNL     1       3.138   1.641   1.207  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.786   0.674   2.143  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.901  -0.620   1.658  1.00  0.00           O  
HETATM   22  C19 UNL     1       4.518  -1.391   2.631  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.663  -2.463   2.910  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.959  -3.024   4.154  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.496  -4.437   4.282  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.426  -2.934   4.475  1.00  0.00           C  
HETATM   27  O5  UNL     1       5.691  -1.842   5.326  1.00  0.00           O  
HETATM   28  C23 UNL     1       6.301  -2.928   3.264  1.00  0.00           C  
HETATM   29  O6  UNL     1       7.566  -2.455   3.682  1.00  0.00           O  
HETATM   30  C24 UNL     1       5.816  -2.016   2.158  1.00  0.00           C  
HETATM   31  O7  UNL     1       6.766  -1.051   1.830  1.00  0.00           O  
HETATM   32  C25 UNL     1       3.842   1.566  -0.130  1.00  0.00           C  
HETATM   33  O8  UNL     1       3.891   0.252  -0.569  1.00  0.00           O  
HETATM   34  C26 UNL     1       3.197   2.497  -1.085  1.00  0.00           C  
HETATM   35  O9  UNL     1       3.921   3.714  -1.061  1.00  0.00           O  
HETATM   36  C27 UNL     1       1.736   2.739  -0.925  1.00  0.00           C  
HETATM   37  O10 UNL     1       1.062   2.169  -2.029  1.00  0.00           O  
HETATM   38  C28 UNL     1       0.436   3.119  -2.822  1.00  0.00           C  
HETATM   39  O11 UNL     1      -0.935   2.898  -2.712  1.00  0.00           O  
HETATM   40  C29 UNL     1      -1.571   2.703  -3.928  1.00  0.00           C  
HETATM   41  C30 UNL     1      -3.046   2.455  -3.585  1.00  0.00           C  
HETATM   42  C31 UNL     1      -1.050   1.420  -4.539  1.00  0.00           C  
HETATM   43  O12 UNL     1      -1.412   0.395  -3.697  1.00  0.00           O  
HETATM   44  C32 UNL     1      -2.275  -0.547  -4.219  1.00  0.00           C  
HETATM   45  O13 UNL     1      -3.435  -0.691  -3.459  1.00  0.00           O  
HETATM   46  C33 UNL     1      -4.368  -1.459  -4.085  1.00  0.00           C  
HETATM   47  C34 UNL     1      -5.122  -0.624  -5.132  1.00  0.00           C  
HETATM   48  C35 UNL     1      -3.888  -2.746  -4.648  1.00  0.00           C  
HETATM   49  O14 UNL     1      -4.434  -3.839  -3.963  1.00  0.00           O  
HETATM   50  C36 UNL     1      -2.427  -2.923  -4.755  1.00  0.00           C  
HETATM   51  O15 UNL     1      -2.010  -4.156  -4.195  1.00  0.00           O  
HETATM   52  C37 UNL     1      -1.567  -1.884  -4.118  1.00  0.00           C  
HETATM   53  O16 UNL     1      -1.469  -2.151  -2.736  1.00  0.00           O  
HETATM   54  C38 UNL     1       0.436   1.593  -4.719  1.00  0.00           C  
HETATM   55  O17 UNL     1       0.688   1.601  -6.103  1.00  0.00           O  
HETATM   56  C39 UNL     1       0.942   2.937  -4.215  1.00  0.00           C  
HETATM   57  O18 UNL     1       0.682   3.974  -5.077  1.00  0.00           O  
HETATM   58  H1  UNL     1      -1.078   5.821   1.714  1.00  0.00           H  
HETATM   59  H2  UNL     1      -1.324   4.350   2.806  1.00  0.00           H  
HETATM   60  H3  UNL     1      -0.864   4.465  -0.200  1.00  0.00           H  
HETATM   61  H4  UNL     1      -2.800   2.871  -0.509  1.00  0.00           H  
HETATM   62  H5  UNL     1      -2.395   1.116  -0.204  1.00  0.00           H  
HETATM   63  H6  UNL     1      -3.274   2.117   1.041  1.00  0.00           H  
HETATM   64  H7  UNL     1      -0.349   2.300   2.892  1.00  0.00           H  
HETATM   65  H8  UNL     1      -2.120   2.368   2.724  1.00  0.00           H  
HETATM   66  H9  UNL     1      -2.311   0.282   1.707  1.00  0.00           H  
HETATM   67  H10 UNL     1      -0.580   0.020   1.520  1.00  0.00           H  
HETATM   68  H11 UNL     1      -2.127   0.215   4.268  1.00  0.00           H  
HETATM   69  H12 UNL     1       0.962  -2.498   3.298  1.00  0.00           H  
HETATM   70  H13 UNL     1       1.275  -0.776   2.747  1.00  0.00           H  
HETATM   71  H14 UNL     1      -0.003  -1.784   2.015  1.00  0.00           H  
HETATM   72  H15 UNL     1       0.539  -1.714   5.687  1.00  0.00           H  
HETATM   73  H16 UNL     1      -0.618  -2.855   4.990  1.00  0.00           H  
HETATM   74  H17 UNL     1      -1.298  -2.049   7.175  1.00  0.00           H  
HETATM   75  H18 UNL     1      -1.408  -0.355   6.536  1.00  0.00           H  
HETATM   76  H19 UNL     1      -3.061  -2.766   5.436  1.00  0.00           H  
HETATM   77  H20 UNL     1      -5.870  -1.706   6.421  1.00  0.00           H  
HETATM   78  H21 UNL     1      -5.817  -0.533   5.073  1.00  0.00           H  
HETATM   79  H22 UNL     1      -5.262  -2.226   4.772  1.00  0.00           H  
HETATM   80  H23 UNL     1      -3.702   1.183   5.770  1.00  0.00           H  
HETATM   81  H24 UNL     1      -4.838   0.597   7.066  1.00  0.00           H  
HETATM   82  H25 UNL     1      -3.092   0.491   7.323  1.00  0.00           H  
HETATM   83  H26 UNL     1       1.073   3.040   1.130  1.00  0.00           H  
HETATM   84  H27 UNL     1       3.160   2.683   1.577  1.00  0.00           H  
HETATM   85  H28 UNL     1       4.800   1.006   2.470  1.00  0.00           H  
HETATM   86  H29 UNL     1       3.200   0.587   3.106  1.00  0.00           H  
HETATM   87  H30 UNL     1       4.717  -0.758   3.503  1.00  0.00           H  
HETATM   88  H31 UNL     1       3.412  -2.392   4.908  1.00  0.00           H  
HETATM   89  H32 UNL     1       3.191  -4.839   3.279  1.00  0.00           H  
HETATM   90  H33 UNL     1       4.332  -5.072   4.670  1.00  0.00           H  
HETATM   91  H34 UNL     1       2.672  -4.550   5.021  1.00  0.00           H  
HETATM   92  H35 UNL     1       5.687  -3.836   5.083  1.00  0.00           H  
HETATM   93  H36 UNL     1       5.008  -1.878   6.037  1.00  0.00           H  
HETATM   94  H37 UNL     1       6.468  -3.971   2.917  1.00  0.00           H  
HETATM   95  H38 UNL     1       8.282  -3.088   3.475  1.00  0.00           H  
HETATM   96  H39 UNL     1       5.616  -2.634   1.254  1.00  0.00           H  
HETATM   97  H40 UNL     1       7.628  -1.535   1.690  1.00  0.00           H  
HETATM   98  H41 UNL     1       4.906   1.873   0.056  1.00  0.00           H  
HETATM   99  H42 UNL     1       2.985  -0.071  -0.816  1.00  0.00           H  
HETATM  100  H43 UNL     1       3.408   2.095  -2.124  1.00  0.00           H  
HETATM  101  H44 UNL     1       3.285   4.396  -1.410  1.00  0.00           H  
HETATM  102  H45 UNL     1       1.564   3.832  -0.997  1.00  0.00           H  
HETATM  103  H46 UNL     1       0.595   4.159  -2.426  1.00  0.00           H  
HETATM  104  H47 UNL     1      -1.555   3.563  -4.603  1.00  0.00           H  
HETATM  105  H48 UNL     1      -3.559   1.899  -4.371  1.00  0.00           H  
HETATM  106  H49 UNL     1      -3.142   1.894  -2.639  1.00  0.00           H  
HETATM  107  H50 UNL     1      -3.584   3.424  -3.416  1.00  0.00           H  
HETATM  108  H51 UNL     1      -1.568   1.269  -5.512  1.00  0.00           H  
HETATM  109  H52 UNL     1      -2.576  -0.396  -5.252  1.00  0.00           H  
HETATM  110  H53 UNL     1      -5.162  -1.696  -3.317  1.00  0.00           H  
HETATM  111  H54 UNL     1      -4.492  -0.345  -5.975  1.00  0.00           H  
HETATM  112  H55 UNL     1      -5.960  -1.240  -5.546  1.00  0.00           H  
HETATM  113  H56 UNL     1      -5.484   0.287  -4.612  1.00  0.00           H  
HETATM  114  H57 UNL     1      -4.316  -2.831  -5.692  1.00  0.00           H  
HETATM  115  H58 UNL     1      -5.155  -3.537  -3.360  1.00  0.00           H  
HETATM  116  H59 UNL     1      -2.074  -3.010  -5.828  1.00  0.00           H  
HETATM  117  H60 UNL     1      -2.756  -4.766  -4.083  1.00  0.00           H  
HETATM  118  H61 UNL     1      -0.576  -1.845  -4.606  1.00  0.00           H  
HETATM  119  H62 UNL     1      -0.677  -1.675  -2.347  1.00  0.00           H  
HETATM  120  H63 UNL     1       1.024   0.820  -4.204  1.00  0.00           H  
HETATM  121  H64 UNL     1       0.641   0.693  -6.494  1.00  0.00           H  
HETATM  122  H65 UNL     1       2.058   2.819  -4.148  1.00  0.00           H  
HETATM  123  H66 UNL     1       0.512   4.821  -4.600  1.00  0.00           H  
CONECT    1    2    2   58   59
CONECT    2    3   60
CONECT    3    4    5   16
CONECT    4   61   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8    8   68
CONECT    8    9   10
CONECT    9   69   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   13   76
CONECT   13   14   15
CONECT   14   77   78   79
CONECT   15   80   81   82
CONECT   16   17
CONECT   17   18   36   83
CONECT   18   19
CONECT   19   20   32   84
CONECT   20   21   85   86
CONECT   21   22
CONECT   22   23   30   87
CONECT   23   24
CONECT   24   25   26   88
CONECT   25   89   90   91
CONECT   26   27   28   92
CONECT   27   93
CONECT   28   29   30   94
CONECT   29   95
CONECT   30   31   96
CONECT   31   97
CONECT   32   33   34   98
CONECT   33   99
CONECT   34   35   36  100
CONECT   35  101
CONECT   36   37  102
CONECT   37   38
CONECT   38   39   56  103
CONECT   39   40
CONECT   40   41   42  104
CONECT   41  105  106  107
CONECT   42   43   54  108
CONECT   43   44
CONECT   44   45   52  109
CONECT   45   46
CONECT   46   47   48  110
CONECT   47  111  112  113
CONECT   48   49   50  114
CONECT   49  115
CONECT   50   51   52  116
CONECT   51  117
CONECT   52   53  118
CONECT   53  119
CONECT   54   55   56  120
CONECT   55  121
CONECT   56   57  122
CONECT   57  123
END

HMDB0040847
     RDKit          3D
(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L...
123126  0  0  0  0  0  0  0  0999 V2000
   -1.1519    4.7564    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    3.9768    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    2.4882    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    2.1350    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    1.9769    2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.4614    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -0.1326    3.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332   -1.0593    3.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -1.5129    2.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.7439    5.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -1.4344    6.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -1.7627    5.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.9686    5.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -1.4278    5.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    0.4085    6.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    1.8604    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    2.2442    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    1.2105    0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379    1.6407    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    0.6743    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -0.6197    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -1.3906    2.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -2.4633    2.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -3.0237    4.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -4.4368    4.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258   -2.9340    4.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.8421    5.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008   -2.9277    3.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665   -2.4554    3.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -2.0161    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -1.0513    1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    1.5661   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.2516   -0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    2.4968   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    3.7140   -1.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    2.7390   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.1691   -2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    3.1185   -2.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.8984   -2.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.7032   -3.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    2.4553   -3.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    1.4197   -4.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    0.3945   -3.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -0.5472   -4.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -0.6905   -3.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -1.4588   -4.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -0.6240   -5.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -2.7462   -4.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336   -3.8387   -3.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -2.9232   -4.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -4.1563   -4.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -1.8837   -4.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -2.1509   -2.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    1.5929   -4.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.6013   -6.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    2.9370   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    3.9740   -5.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    5.8211    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₆O₁₈

Average Molecular Weight

822.9305

Monoisotopic Molecular Weight

822.424915308

IUPAC Name

2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

130466-32-9

SMILES

CC1OC(OCC2OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-34(28(45)25(42)22(54-38)16-50-35-30(47)26(43)23(40)19(5)51-35)56-37-32(49)29(46)33(21(7)53-37)55-36-31(48)27(44)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14+

InChI Key

RTDSIIMUYUALQO-NBVRZTHBSA-N

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
Fatty acyl glycoside
Sesquiterpenoid
Farsesane sesquiterpenoid
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Fatty acyl
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040847)
Cytoplasm (HMDB: HMDB0040847)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040847)

Source

Exogenous

Food

Food (HMDB: HMDB0040847)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040847)

Not Available

Nutrient (HMDB: HMDB0040847)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040847)

Emulsifier (HMDB: HMDB0040847)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.69 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.36	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.14 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	199.03 m³·mol⁻¹	ChemAxon
Polarizability	86.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	270.452	30932474
DeepCCS	[M-H]-	268.469	30932474
DeepCCS	[M-2H]-	301.708	30932474
DeepCCS	[M+Na]+	276.193	30932474
AllCCS	[M+H]+	277.9	32859911
AllCCS	[M+H-H2O]+	278.0	32859911
AllCCS	[M+NH4]+	277.8	32859911
AllCCS	[M+Na]+	277.8	32859911
AllCCS	[M-H]-	261.5	32859911
AllCCS	[M+Na-2H]-	267.4	32859911
AllCCS	[M+HCOO]-	273.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]	CC1OC(OCC2OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	4392.9	Standard polar	33892256
(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]	CC1OC(OCC2OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	4901.5	Standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]	CC1OC(OCC2OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	5469.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-0ab9-0291065050-b839b0ed36e0f075cf34	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-05gi-0493052000-2f6a32fb69fb12a5cead	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-05g0-1962041010-f6ff3caab77cbfd31e16	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-0fk9-2291152140-261448512630b870b353	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-0229-2592043010-05917795e8e9178bfa7a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-0229-1591110000-8fdd8bad937ee7cd5ed0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-00ea-5900000010-e98392a6f3d6bb42019e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-0089-9810021010-9c9ccdb34b97446a2af3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-003u-9200000000-31abe0be8ec20fd69d31	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-00di-0100002490-d1859f3da561a9814c66	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-03kd-7300026930-763e78d6f0e8867e44fc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-08i3-9611083200-3156cff6e722c79b29a4	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020672

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

14060445

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] (HMDB0040847)

MOL for HMDB0040847 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

3D MOL for HMDB0040847 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

3D SDF for HMDB0040847 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

3D-SDF for HMDB0040847 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

PDB for HMDB0040847 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

3D PDB for HMDB0040847 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

SMILES for HMDB0040847 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

INCHI for HMDB0040847 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

Structure for HMDB0040847 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

3D Structure for HMDB0040847 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra