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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:51:22 UTC

Update Date

2022-03-07 02:55:25 UTC

HMDB ID

HMDB0037603

Secondary Accession Numbers

HMDB37603

Metabolite Identification

Common Name

Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside]

Description

Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] has been detected, but not quantified in, green vegetables and herbs and spices. This could make eugenol O-[a-L-arabinofuranosyl-(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 Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside].

Structure

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


  Mrv0541 05061309532D          

 32 34  0  0  0  0            999 V2000
   -6.8569   -8.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7075   -7.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581   -6.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732   -5.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021   -6.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2226   -6.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -6.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1100   -1.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799   -3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -4.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -6.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -4.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -3.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  2  1  0  0  0  0
 28 12  1  0  0  0  0
 29  9  1  0  0  0  0
 29 20  1  0  0  0  0
 30 11  1  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 31 20  1  0  0  0  0
 32 14  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0037603
     RDKit          3D
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside]
 62 64  0  0  0  0  0  0  0  0999 V2000
    6.7852    2.5042   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    1.8237   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642    0.6754    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    0.4997    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    1.1445    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    0.9966    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    0.1752    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    0.0572    0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.6033   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    0.2381   -1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    1.0591   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    1.2084   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -0.0229   -0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034    0.0674   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.7032   -1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -0.9587   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001    0.2809   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522    0.8741   -2.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500   -1.3853   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3604   -0.9950    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -0.5630    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    0.5038    1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    0.7484    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    1.4093    2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -0.7051    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -0.8649    2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5509    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -2.3785    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714   -0.4735   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -1.3099   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -1.9451   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -0.3036   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    3.3444   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    2.2215   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    2.1389   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    0.9692    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9041   -0.2587    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    1.7859    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    1.5301    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.2322   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    2.0947   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    1.5625   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    1.9762    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148    1.1083   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3855   -1.7930   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    1.0221   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9741    0.0389   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387    1.8573   -2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -2.4669    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1078   -1.5819    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -1.1367    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    0.4344    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    1.2900    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    0.7986    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -1.1357    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -1.5007    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.2173    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -3.2188    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -2.5344   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -1.2096   -3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -2.5689   -3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009   -0.8212   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32  4  1  0
 27  9  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
M  END


  Mrv0541 05061309532D          

 32 34  0  0  0  0            999 V2000
   -6.8569   -8.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7075   -7.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581   -6.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732   -5.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021   -6.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2226   -6.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -6.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1100   -1.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799   -3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -4.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -6.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -4.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -3.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  2  1  0  0  0  0
 28 12  1  0  0  0  0
 29  9  1  0  0  0  0
 29 20  1  0  0  0  0
 30 11  1  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 31 20  1  0  0  0  0
 32 14  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037603

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C=CC(CC=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O11/c1-3-4-10-5-6-11(12(7-10)28-2)30-21-19(27)17(25)16(24)14(32-21)9-29-20-18(26)15(23)13(8-22)31-20/h3,5-7,13-27H,1,4,8-9H2,2H3

> <INCHI_KEY>
VLKZOKSLKIEMBT-UHFFFAOYSA-N

> <FORMULA>
C21H30O11

> <MOLECULAR_WEIGHT>
458.4563

> <EXACT_MASS>
458.178811802

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.59892666990633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.7979888353333318

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485256259452186

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.936815353352277

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
167.52999999999997

> <JCHEM_REFRACTIVITY>
107.38459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037603
     RDKit          3D
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside]
 62 64  0  0  0  0  0  0  0  0999 V2000
    6.7852    2.5042   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    1.8237   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642    0.6754    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    0.4997    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    1.1445    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    0.9966    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    0.1752    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    0.0572    0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.6033   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    0.2381   -1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    1.0591   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    1.2084   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -0.0229   -0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034    0.0674   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.7032   -1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -0.9587   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001    0.2809   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522    0.8741   -2.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500   -1.3853   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3604   -0.9950    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -0.5630    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    0.5038    1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    0.7484    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    1.4093    2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -0.7051    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -0.8649    2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5509    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -2.3785    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714   -0.4735   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -1.3099   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -1.9451   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -0.3036   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    3.3444   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    2.2215   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    2.1389   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    0.9692    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9041   -0.2587    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    1.7859    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    1.5301    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.2322   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    2.0947   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    1.5625   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    1.9762    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148    1.1083   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3855   -1.7930   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    1.0221   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9741    0.0389   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387    1.8573   -2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -2.4669    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1078   -1.5819    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -1.1367    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    0.4344    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    1.2900    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    0.7986    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -1.1357    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -1.5007    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.2173    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -3.2188    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -2.5344   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -1.2096   -3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -2.5689   -3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009   -0.8212   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32  4  1  0
 27  9  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -12.800 -16.512   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.742 -10.443   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.894 -15.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.521 -13.859   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.242 -11.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.337  -9.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.084 -12.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.425  -0.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.342  -3.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.616 -12.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.805 -10.121   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.179 -11.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.890  -1.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.247  -4.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.779  -4.655   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.684  -5.901   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.381  -1.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.058  -7.307   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.906  -2.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.526  -7.468   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.105   0.962   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.136   1.425   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -11.405  -3.248   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -13.216  -5.740   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.846  -0.544   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -11.963  -8.553   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.647 -11.689   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.811  -3.731   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.900  -8.875   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.366  -2.485   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.621  -6.223   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   28                                                            
CONECT    3    1    4                                                       
CONECT    4    3   10                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7   10   12                                                       
CONECT    8   13   22                                                       
CONECT    9   14   29                                                       
CONECT   10    4    5    7                                                  
CONECT   11    6   12   30                                                  
CONECT   12    7   11   28                                                  
CONECT   13    8   15   31                                                  
CONECT   14    9   16   32                                                  
CONECT   15   13   18   23                                                  
CONECT   16   14   17   24                                                  
CONECT   17   16   19   25                                                  
CONECT   18   15   20   26                                                  
CONECT   19   17   21   27                                                  
CONECT   20   18   29   31                                                  
CONECT   21   19   30   32                                                  
CONECT   22    8                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28    2   12                                                       
CONECT   29    9   20                                                       
CONECT   30   11   21                                                       
CONECT   31   13   20                                                       
CONECT   32   14   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0037603
HETATM    1  C1  UNL     1       6.785   2.504  -1.191  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.732   1.824  -0.543  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.364   0.675   0.328  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.891   0.500   0.299  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.071   1.144   1.205  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.713   0.997   1.195  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.072   0.175   0.256  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.733   0.057   0.280  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.773  -0.603  -0.418  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.188   0.238  -1.002  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.822   1.059  -0.115  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.309   1.208  -0.406  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.958  -0.023  -0.350  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.303   0.067  -0.609  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.705  -0.703  -1.699  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.043  -0.959  -1.550  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.900   0.281  -1.701  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.752   0.874  -2.955  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.150  -1.385  -0.089  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.360  -0.995   0.475  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.054  -0.563   0.544  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.592   0.504   1.291  1.00  0.00           O  
HETATM   23  C16 UNL     1      -0.585   0.748   1.339  1.00  0.00           C  
HETATM   24  O8  UNL     1      -1.617   1.409   2.036  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.541  -0.705   1.642  1.00  0.00           C  
HETATM   26  O9  UNL     1       0.264  -0.865   2.794  1.00  0.00           O  
HETATM   27  C18 UNL     1       0.064  -1.551   0.571  1.00  0.00           C  
HETATM   28  O10 UNL     1       1.099  -2.378   1.066  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.871  -0.474  -0.652  1.00  0.00           C  
HETATM   30  O11 UNL     1       3.356  -1.310  -1.625  1.00  0.00           O  
HETATM   31  C20 UNL     1       4.228  -1.945  -2.526  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.253  -0.304  -0.618  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.010   3.344  -1.833  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.737   2.221  -1.086  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.757   2.139  -0.676  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.693   0.969   1.367  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.904  -0.259   0.053  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.589   1.786   1.935  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.095   1.530   1.937  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.162  -1.232  -1.228  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.398   2.095  -0.284  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.383   1.563  -1.459  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.770   1.976   0.221  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.615   1.108  -0.813  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.385  -1.793  -2.159  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.659   1.022  -0.912  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.974   0.039  -1.576  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.839   1.857  -2.909  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.960  -2.467   0.019  1.00  0.00           H  
HETATM   50  H18 UNL     1      -8.108  -1.582   0.261  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.416  -1.137   1.219  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.353   0.434   2.251  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.346   1.290   1.678  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.003   0.799   2.716  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.525  -1.136   1.924  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.110  -1.501   3.427  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.634  -2.217   0.058  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.170  -3.219   0.568  1.00  0.00           H  
HETATM   59  H27 UNL     1       5.025  -2.534  -2.023  1.00  0.00           H  
HETATM   60  H28 UNL     1       4.746  -1.210  -3.200  1.00  0.00           H  
HETATM   61  H29 UNL     1       3.608  -2.569  -3.209  1.00  0.00           H  
HETATM   62  H30 UNL     1       5.901  -0.821  -1.344  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   35
CONECT    3    4   36   37
CONECT    4    5    5   32
CONECT    5    6   38
CONECT    6    7    7   39
CONECT    7    8   29
CONECT    8    9
CONECT    9   10   27   40
CONECT   10   11
CONECT   11   12   23   41
CONECT   12   13   42   43
CONECT   13   14
CONECT   14   15   21   44
CONECT   15   16
CONECT   16   17   19   45
CONECT   17   18   46   47
CONECT   18   48
CONECT   19   20   21   49
CONECT   20   50
CONECT   21   22   51
CONECT   22   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   27   55
CONECT   26   56
CONECT   27   28   57
CONECT   28   58
CONECT   29   30   32   32
CONECT   30   31
CONECT   31   59   60   61
CONECT   32   62
END

HMDB0037603
     RDKit          3D
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside]
 62 64  0  0  0  0  0  0  0  0999 V2000
    6.7852    2.5042   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    1.8237   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642    0.6754    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    0.4997    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    1.1445    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    0.9966    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    0.1752    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    0.0572    0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.6033   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    0.2381   -1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    1.0591   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    1.2084   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -0.0229   -0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034    0.0674   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.7032   -1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -0.9587   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001    0.2809   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522    0.8741   -2.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500   -1.3853   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3604   -0.9950    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -0.5630    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    0.5038    1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    0.7484    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    1.4093    2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -0.7051    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -0.8649    2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5509    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -2.3785    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714   -0.4735   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -1.3099   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -1.9451   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -0.3036   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    3.3444   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    2.2215   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    2.1389   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    0.9692    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9041   -0.2587    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    1.7859    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    1.5301    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.2322   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    2.0947   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    1.5625   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    1.9762    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148    1.1083   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3855   -1.7930   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    1.0221   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9741    0.0389   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387    1.8573   -2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -2.4669    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1078   -1.5819    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -1.1367    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    0.4344    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    1.2900    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    0.7986    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -1.1357    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -1.5007    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.2173    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -3.2188    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -2.5344   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -1.2096   -3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -2.5689   -3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009   -0.8212   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32  4  1  0
 27  9  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₁₁

Average Molecular Weight

458.4563

Monoisotopic Molecular Weight

458.178811802

IUPAC Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

Traditional Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

CAS Registry Number

229333-98-6

SMILES

COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C=CC(CC=C)=C1

InChI Identifier

InChI=1S/C21H30O11/c1-3-4-10-5-6-11(12(7-10)28-2)30-21-19(27)17(25)16(24)14(32-21)9-29-20-18(26)15(23)13(8-22)31-20/h3,5-7,13-27H,1,4,8-9H2,2H3

InChI Key

VLKZOKSLKIEMBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037603)
Cytoplasm (HMDB: HMDB0037603)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037603)

Source

Exogenous

Food

Food (HMDB: HMDB0037603)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0037603)

Not Available

Nutrient (HMDB: HMDB0037603)

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	6.26 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	-0.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	167.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	107.38 m³·mol⁻¹	ChemAxon
Polarizability	45.6 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	205.277	31661259
DarkChem	[M-H]-	195.912	31661259
DeepCCS	[M+H]+	208.173	30932474
DeepCCS	[M-H]-	205.815	30932474
DeepCCS	[M-2H]-	239.33	30932474
DeepCCS	[M+Na]+	214.559	30932474
AllCCS	[M+H]+	209.3	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.7	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	200.9	32859911
AllCCS	[M+HCOO]-	202.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside]	COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C=CC(CC=C)=C1	3530.7	Standard polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside]	COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C=CC(CC=C)=C1	3766.0	Standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside]	COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C=CC(CC=C)=C1	3831.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)C(OC)=C1	3621.7	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C(OC)=C1	3636.0	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C(OC)=C1	3648.7	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3648.7	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3621.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3648.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C(OC)=C1	3541.7	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #10	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3581.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #11	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3560.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #12	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3580.0	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #13	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3546.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #14	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3573.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #15	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3563.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C(OC)=C1	3555.0	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3562.2	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3536.0	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3560.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C(OC)=C1	3578.1	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #7	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3572.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #8	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3554.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #9	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3568.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C(OC)=C1	3445.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #10	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3507.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #11	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3513.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #12	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3487.6	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #13	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3520.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #14	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3487.2	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #15	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3528.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #16	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3502.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #17	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3489.8	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #18	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3532.2	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #19	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3507.8	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3499.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #20	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3537.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3472.6	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3501.8	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3509.2	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3484.6	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #7	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3509.7	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #8	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3489.6	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #9	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3520.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3384.6	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #10	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3486.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #11	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3417.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #12	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3473.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #13	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3443.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #14	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3471.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #15	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3480.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3350.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3401.2	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3425.6	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3472.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3446.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #7	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3433.8	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #8	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3484.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #9	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3454.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3323.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3375.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3342.2	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3420.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3432.6	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3416.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],6TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3334.8	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)C(OC)=C1	3849.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)C(OC)=C1	3872.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(OC)=C1	3881.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	3885.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	3863.1	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3886.7	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)C(OC)=C1	3984.0	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #10	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	4036.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #11	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	4022.8	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #12	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4036.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #13	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	4015.8	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #14	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4040.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #15	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4027.7	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(OC)=C1	3996.0	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	4008.0	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	3993.1	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4007.0	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(OC)=C1	4014.7	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #7	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	4022.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #8	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	4009.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #9	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4021.1	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(OC)=C1	4094.8	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #10	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4146.8	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #11	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	4146.8	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #12	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	4142.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #13	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4146.0	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #14	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	4136.1	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #15	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4178.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #16	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4152.9	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #17	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	4152.5	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #18	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4191.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #19	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4171.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	4135.3	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #20	C=CCC1=CC=C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4193.8	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	4122.4	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4134.6	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	4148.1	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	4136.7	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #7	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4146.7	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #8	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	4133.0	Semi standard non polar	33892256
Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #9	C=CCC1=CC=C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4174.9	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 - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-01oy-7685900000-4162bf518dde18319b4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] GC-MS (3 TMS) - 70eV, Positive	splash10-0bta-3243229000-4b95e1ec923e89a23310	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-066r-1901500000-7f18a02775dccfcb8134	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-014i-0901000000-60c1ce969cf6e02bfbbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-00kb-3900000000-9046b0b822fe02c7ab00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-0bt9-2933700000-abec8fc6eaadebff2b3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-03ea-0900100000-23ee3f09482cdacead36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-01ot-1900000000-65382edd272c9166e2e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-0a6u-0412900000-303722f85f5fd71dca1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-05o0-0902100000-a8d95abcc83742bea05e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-0002-2901000000-de14acdc86f379a0addd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-0bta-0903400000-b531f26ef6019171e545	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-0cfr-4829000000-04a63b89a41151cf03b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-0lyk-4900000000-a4e364061ff31ef7b9dc	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB016716

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

131752213

PDB ID

Not Available

ChEBI ID

168537

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 Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] (HMDB0037603)

MOL for HMDB0037603 (Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside])

3D MOL for HMDB0037603 (Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside])

3D SDF for HMDB0037603 (Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside])

3D-SDF for HMDB0037603 (Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside])

PDB for HMDB0037603 (Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside])

3D PDB for HMDB0037603 (Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside])

SMILES for HMDB0037603 (Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside])

INCHI for HMDB0037603 (Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside])

Structure for HMDB0037603 (Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside])

3D Structure for HMDB0037603 (Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra