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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:41 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030421

Secondary Accession Numbers

HMDB30421

Metabolite Identification

Common Name

L-Linalool 3-[xylosyl-(1->6)-glucoside]

Description

L-Linalool 3-[xylosyl-(1->6)-glucoside] belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on L-Linalool 3-[xylosyl-(1->6)-glucoside].

Structure

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

  Mrv0541 02241210032D          

 31 32  0  0  0  0            999 V2000
   -4.4185    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016   -1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -0.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -1.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -1.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -1.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -2.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -1.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0030421
     RDKit          3D
L-Linalool 3-[xylosyl-(1->6)-glucoside]
 67 68  0  0  0  0  0  0  0  0999 V2000
   -3.3898   -3.0960   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -2.5804   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -1.1295    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.7400    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -0.4287   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -0.8071   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078   -0.6086    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    0.2966    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445    0.5242    3.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111    1.0924    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -0.6908   -0.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -1.2948   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -0.2894    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.4026    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    0.8915    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    0.8862    0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    2.0958    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    1.8704    1.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    1.8185    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    1.1399    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    1.0505    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.9237   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    1.1061   -1.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    2.7471   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    3.9961    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.6144   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -1.6600   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -1.0153   -2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444   -1.5021   -3.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -2.0605   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -2.9568   -0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -2.5022   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -4.1865   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -3.2696    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -1.6115    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    0.1055    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.5489    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.7080   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.5484   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.1357   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -1.8487   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603   -1.1710    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9173    0.2674    3.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128   -0.1128    3.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7006    1.5911    3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9145    1.8141    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873    1.6923   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8359    0.4770   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -2.0068    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -1.2057    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    1.7609   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    1.1286    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    2.7567    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706    2.7942    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    1.1612    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933    0.1151    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2784    1.8553   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.6332   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    0.2714   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013    2.8378   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    4.7063   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    0.2675   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -1.9825   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -0.1431   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -1.1613   -3.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -2.5446   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -3.5262   -0.1667 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
M  END

  Mrv0541 02241210032D          

 31 32  0  0  0  0            999 V2000
   -4.4185    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016   -1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -0.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -1.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -1.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -1.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -2.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -1.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030421

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3

> <INCHI_KEY>
OKNPZRJNRSGKME-UHFFFAOYSA-N

> <FORMULA>
C21H36O10

> <MOLECULAR_WEIGHT>
448.5045

> <EXACT_MASS>
448.230847372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.54391503695339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.2638438966666661

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.46152661474207

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927606940208701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
109.07069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030421
     RDKit          3D
L-Linalool 3-[xylosyl-(1->6)-glucoside]
 67 68  0  0  0  0  0  0  0  0999 V2000
   -3.3898   -3.0960   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -2.5804   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -1.1295    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.7400    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -0.4287   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -0.8071   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078   -0.6086    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    0.2966    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445    0.5242    3.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111    1.0924    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -0.6908   -0.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -1.2948   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -0.2894    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.4026    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    0.8915    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    0.8862    0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    2.0958    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    1.8704    1.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    1.8185    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    1.1399    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    1.0505    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.9237   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    1.1061   -1.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    2.7471   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    3.9961    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.6144   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -1.6600   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -1.0153   -2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444   -1.5021   -3.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -2.0605   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -2.9568   -0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -2.5022   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -4.1865   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -3.2696    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -1.6115    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    0.1055    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.5489    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.7080   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.5484   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.1357   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -1.8487   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603   -1.1710    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9173    0.2674    3.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128   -0.1128    3.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7006    1.5911    3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9145    1.8141    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873    1.6923   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8359    0.4770   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -2.0068    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -1.2057    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    1.7609   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    1.1286    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    2.7567    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706    2.7942    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    1.1612    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933    0.1151    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2784    1.8553   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.6332   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    0.2714   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013    2.8378   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    4.7063   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    0.2675   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -1.9825   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -0.1431   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -1.1613   -3.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -2.5446   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -3.5262   -0.1667 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
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      -8.248   0.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.618   1.974   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.786   1.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.953   2.176   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.934   0.344   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.972   4.011   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.118   2.993   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.915   5.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.083  -1.894   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.248  -1.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.618  -2.099   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.599  -0.426   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.586  -1.966   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.751  -2.726   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.075  -1.966   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.075  -0.426   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.751   0.328   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.407   0.346   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.742  -0.421   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.407  -2.739   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.753  -4.266   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.914  -2.746   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.077  -1.191   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.089  -2.731   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.427  -3.491   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.751  -2.731   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.751  -1.191   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.427  -0.436   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.083  -3.503   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.429  -5.030   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.762  -3.511   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4   12                                                       
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   17                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   12   16                                                       
CONECT   18   16   19                                                       
CONECT   19   18   23                                                       
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13                                                            
CONECT   23   19   24   28                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0030421
HETATM    1  C1  UNL     1      -3.390  -3.096  -1.200  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.861  -2.580  -0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.795  -1.130   0.089  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.641  -0.740   1.518  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.939  -0.429  -0.566  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.310  -0.807  -0.180  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.608  -0.609   1.244  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.518   0.297   1.657  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.845   0.524   3.086  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.211   1.092   0.617  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.655  -0.691  -0.656  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.497  -1.295  -0.200  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.287  -0.289   0.327  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.639  -0.403   0.129  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.278   0.891   0.589  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.647   0.886   0.438  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.176   2.096   0.874  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.020   1.870   1.922  1.00  0.00           O  
HETATM   19  C15 UNL     1       6.352   1.819   1.636  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.614   1.140   0.308  1.00  0.00           C  
HETATM   21  O5  UNL     1       7.996   1.050   0.158  1.00  0.00           O  
HETATM   22  C17 UNL     1       5.989   1.924  -0.834  1.00  0.00           C  
HETATM   23  O6  UNL     1       5.647   1.106  -1.907  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.818   2.747  -0.334  1.00  0.00           C  
HETATM   25  O7  UNL     1       5.297   3.996   0.039  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.039  -0.614  -1.304  1.00  0.00           C  
HETATM   27  O8  UNL     1       2.959  -1.660  -1.339  1.00  0.00           O  
HETATM   28  C20 UNL     1       0.869  -1.015  -2.172  1.00  0.00           C  
HETATM   29  O9  UNL     1       1.244  -1.502  -3.396  1.00  0.00           O  
HETATM   30  C21 UNL     1       0.118  -2.061  -1.334  1.00  0.00           C  
HETATM   31  O10 UNL     1       1.095  -2.957  -0.902  1.00  0.00           O  
HETATM   32  H1  UNL     1      -3.797  -2.502  -1.995  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.419  -4.187  -1.308  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.463  -3.270   0.659  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.883  -1.611   2.155  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.251   0.106   1.835  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.540  -0.549   1.768  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.806   0.708  -0.462  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.813  -0.548  -1.684  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.023  -0.136  -0.752  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.558  -1.849  -0.516  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.160  -1.171   2.062  1.00  0.00           H  
HETATM   43  H12 UNL     1      -7.917   0.267   3.297  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.213  -0.113   3.749  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.701   1.591   3.351  1.00  0.00           H  
HETATM   46  H15 UNL     1      -7.914   1.814   1.098  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.487   1.692  -0.003  1.00  0.00           H  
HETATM   48  H17 UNL     1      -7.836   0.477  -0.070  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.687  -2.007   0.633  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.031  -1.206   0.786  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.901   1.761  -0.019  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.037   1.129   1.634  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.338   2.757   1.228  1.00  0.00           H  
HETATM   54  H23 UNL     1       6.871   2.794   1.675  1.00  0.00           H  
HETATM   55  H24 UNL     1       6.834   1.161   2.415  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.193   0.115   0.319  1.00  0.00           H  
HETATM   57  H26 UNL     1       8.278   1.855  -0.342  1.00  0.00           H  
HETATM   58  H27 UNL     1       6.758   2.633  -1.193  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.212   0.271  -1.647  1.00  0.00           H  
HETATM   60  H29 UNL     1       4.101   2.838  -1.171  1.00  0.00           H  
HETATM   61  H30 UNL     1       4.898   4.706  -0.520  1.00  0.00           H  
HETATM   62  H31 UNL     1       2.521   0.267  -1.762  1.00  0.00           H  
HETATM   63  H32 UNL     1       3.194  -1.982  -0.415  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.186  -0.143  -2.230  1.00  0.00           H  
HETATM   65  H34 UNL     1       2.151  -1.161  -3.615  1.00  0.00           H  
HETATM   66  H35 UNL     1      -0.662  -2.545  -1.930  1.00  0.00           H  
HETATM   67  H36 UNL     1       0.809  -3.526  -0.167  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   34
CONECT    3    4    5   11
CONECT    4   35   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    8   42
CONECT    8    9   10
CONECT    9   43   44   45
CONECT   10   46   47   48
CONECT   11   12
CONECT   12   13   30   49
CONECT   13   14
CONECT   14   15   26   50
CONECT   15   16   51   52
CONECT   16   17
CONECT   17   18   24   53
CONECT   18   19
CONECT   19   20   54   55
CONECT   20   21   22   56
CONECT   21   57
CONECT   22   23   24   58
CONECT   23   59
CONECT   24   25   60
CONECT   25   61
CONECT   26   27   28   62
CONECT   27   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   66
CONECT   31   67
END

HMDB0030421
     RDKit          3D
L-Linalool 3-[xylosyl-(1->6)-glucoside]
 67 68  0  0  0  0  0  0  0  0999 V2000
   -3.3898   -3.0960   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -2.5804   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -1.1295    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.7400    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -0.4287   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -0.8071   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078   -0.6086    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    0.2966    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445    0.5242    3.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111    1.0924    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -0.6908   -0.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -1.2948   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -0.2894    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.4026    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    0.8915    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    0.8862    0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    2.0958    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    1.8704    1.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    1.8185    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    1.1399    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    1.0505    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.9237   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    1.1061   -1.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    2.7471   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    3.9961    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.6144   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -1.6600   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -1.0153   -2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444   -1.5021   -3.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -2.0605   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -2.9568   -0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -2.5022   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -4.1865   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -3.2696    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -1.6115    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    0.1055    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.5489    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.7080   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.5484   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.1357   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -1.8487   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603   -1.1710    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9173    0.2674    3.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128   -0.1128    3.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7006    1.5911    3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9145    1.8141    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873    1.6923   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8359    0.4770   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -2.0068    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -1.2057    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    1.7609   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    1.1286    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    2.7567    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706    2.7942    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    1.1612    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933    0.1151    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2784    1.8553   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.6332   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    0.2714   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013    2.8378   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    4.7063   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    0.2675   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -1.9825   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -0.1431   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -1.1613   -3.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -2.5446   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -3.5262   -0.1667 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Neohancoside a	HMDB

Chemical Formula

C₂₁H₃₆O₁₀

Average Molecular Weight

448.5045

Monoisotopic Molecular Weight

448.230847372

IUPAC Name

2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

84543-11-3

SMILES

CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C

InChI Identifier

InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3

InChI Key

OKNPZRJNRSGKME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Monoterpenoid
Monocyclic monoterpenoid
Oxane
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0030421)

Food

Fruit

Berry

Common grape (FooDB: FOOD00204)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

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	7.43 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.26	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.07 m³·mol⁻¹	ChemAxon
Polarizability	47.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.519	31661259
DarkChem	[M-H]-	193.84	31661259
DeepCCS	[M+H]+	202.525	30932474
DeepCCS	[M-H]-	200.051	30932474
DeepCCS	[M-2H]-	234.456	30932474
DeepCCS	[M+Na]+	210.288	30932474
AllCCS	[M+H]+	210.6	32859911
AllCCS	[M+H-H2O]+	208.6	32859911
AllCCS	[M+NH4]+	212.4	32859911
AllCCS	[M+Na]+	212.9	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	202.7	32859911
AllCCS	[M+HCOO]-	204.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Linalool 3-[xylosyl-(1->6)-glucoside]	CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C	2877.3	Standard polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside]	CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C	3276.7	Standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside]	CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C	3225.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3245.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3193.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3225.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3253.5	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TMS,isomer #5	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3210.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TMS,isomer #6	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3240.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3164.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #10	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3169.6	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #11	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3117.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #12	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3166.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #13	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3166.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #14	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3160.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #15	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3169.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3181.6	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3191.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3144.6	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #5	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3184.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #6	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3153.7	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #7	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3121.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #8	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3088.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TMS,isomer #9	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3113.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3174.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #10	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3095.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #11	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3076.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #12	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3052.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #13	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3072.7	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #14	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3029.7	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #15	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3026.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #16	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3035.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #17	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3064.3	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #18	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3070.6	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #19	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3080.6	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3071.5	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #20	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3122.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3046.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3068.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #5	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3127.5	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #6	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3096.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #7	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3122.4	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #8	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3082.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TMS,isomer #9	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3080.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3106.4	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #10	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3075.7	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #11	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3034.6	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #12	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3033.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #13	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3038.7	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #14	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3015.7	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #15	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3061.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3084.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3096.4	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3021.6	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #5	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3022.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #6	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3030.5	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #7	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3074.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #8	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3077.6	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],4TMS,isomer #9	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3079.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],5TMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3061.7	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],5TMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3056.3	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],5TMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3066.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],5TMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3036.4	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],5TMS,isomer #5	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3069.5	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],5TMS,isomer #6	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3052.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],6TMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3058.4	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3479.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3424.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3455.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3482.4	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #5	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3444.4	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #6	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3467.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3599.7	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #10	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3597.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #11	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3575.5	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #12	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3589.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #13	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3615.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #14	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3605.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #15	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3618.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3619.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3621.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3601.5	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #5	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3611.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #6	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3600.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #7	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3576.7	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #8	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3573.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #9	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3566.7	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(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(O)C(O)C1O	3804.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #10	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3757.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #11	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3752.3	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #12	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3761.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #13	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3733.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #14	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3743.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #15	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3715.3	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #16	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3740.3	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #17	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[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)C1O	3733.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #18	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3707.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #19	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3735.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3741.3	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #20	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3760.2	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3756.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3723.9	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #5	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3773.1	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #6	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3784.8	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #7	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3754.5	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #8	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3759.0	Semi standard non polar	33892256
L-Linalool 3-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #9	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3733.7	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 - L-Linalool 3-[xylosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9576800000-dae101562532f5f4e421	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] GC-MS (3 TMS) - 70eV, Positive	splash10-06r2-5504069000-2b56798cb4ee686ade94	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 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 - L-Linalool 3-[xylosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0a5j-0910500000-4c02e64eb4593b7f1227	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0a4r-3900000000-5f0b4f4f536377972747	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0aor-8900000000-82258940d7a54a6f009e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0f6t-1921500000-930b9a82e19d3c76a6c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0ue9-1900000000-fe23122140753233eb9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0udl-5900000000-a3aafa28554a11734c24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0002-0001900000-9e7222d27ec18e51b107	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-014j-4739000000-b2c181b57853d439ce8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-05n3-9510000000-79338a068dc84f1891a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-06si-9600000000-0b285b2eb06fbf9fb73a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0a5a-9300000000-05d3c8de65702e2ce20a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Linalool 3-[xylosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0a7j-9400000000-c299a66d60886219ce4a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB021428

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

73410547

PDB ID

Not Available

ChEBI ID

168249

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for L-Linalool 3-[xylosyl-(1->6)-glucoside] (HMDB0030421)

MOL for HMDB0030421 (L-Linalool 3-[xylosyl-(1->6)-glucoside])

3D MOL for HMDB0030421 (L-Linalool 3-[xylosyl-(1->6)-glucoside])

3D SDF for HMDB0030421 (L-Linalool 3-[xylosyl-(1->6)-glucoside])

3D-SDF for HMDB0030421 (L-Linalool 3-[xylosyl-(1->6)-glucoside])

PDB for HMDB0030421 (L-Linalool 3-[xylosyl-(1->6)-glucoside])

3D PDB for HMDB0030421 (L-Linalool 3-[xylosyl-(1->6)-glucoside])

SMILES for HMDB0030421 (L-Linalool 3-[xylosyl-(1->6)-glucoside])

INCHI for HMDB0030421 (L-Linalool 3-[xylosyl-(1->6)-glucoside])

Structure for HMDB0030421 (L-Linalool 3-[xylosyl-(1->6)-glucoside])

3D Structure for HMDB0030421 (L-Linalool 3-[xylosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra