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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:26:22 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040846

Secondary Accession Numbers

HMDB40846

Metabolite Identification

Common Name

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

Description

(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] has been detected, but not quantified in, fruits and loquats (Eriobotrya japonica). This could make (S)-nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside].

Structure

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


  Mrv0541 02241218082D          

 47 49  0  0  0  0            999 V2000
   -6.8607   -3.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7198   -3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2925   -3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 31 32  1  0  0  0  0
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 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0040846
     RDKit          3D
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-...
103105  0  0  0  0  0  0  0  0999 V2000
    5.0768    2.8180    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    2.0174    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241218082D          

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M  END
> <DATABASE_ID>
HMDB0040846

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O14/c1-8-33(7,14-10-13-17(4)12-9-11-16(2)3)47-32-27(40)24(37)22(35)20(45-32)15-42-30-28(41)25(38)29(19(6)44-30)46-31-26(39)23(36)21(34)18(5)43-31/h8,11,13,18-32,34-41H,1,9-10,12,14-15H2,2-7H3/b17-13+

> <INCHI_KEY>
HIAIQDVRFUXFLS-GHRIWEEISA-N

> <FORMULA>
C33H56O14

> <MOLECULAR_WEIGHT>
676.7893

> <EXACT_MASS>
676.3670065

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
73.31240809925336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.0885197239999997

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.2059598339978

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759540151754983

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61218260882677

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999997

> <JCHEM_REFRACTIVITY>
168.1617

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040846
     RDKit          3D
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-...
103105  0  0  0  0  0  0  0  0999 V2000
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  -12.6907   -1.1330    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7890   -0.1993   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5829   -2.1518    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950    0.1931   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2767   -1.2839   -3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -1.6739   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -2.0657    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -2.5381   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -0.8535   -3.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -3.4835   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -1.9075   -3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -2.3150   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -1.0151   -2.7193 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  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 26 27  1  0
 27 28  1  0
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 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 26 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 19 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 17  1  0
 40 22  1  0
 36 28  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
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 14 67  1  0
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 15 70  1  0
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 15 72  1  0
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 19 74  1  0
 20 75  1  0
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 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 34 90  1  0
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 36 92  1  0
 37 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  0
 42 98  1  0
 43 99  1  0
 44100  1  0
 45101  1  0
 46102  1  0
 47103  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     -12.807  -7.399   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.475  -6.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.143  -7.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.810  -6.631   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.478  -7.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.146  -6.631   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.814  -7.399   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.482  -6.631   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.149  -7.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.818  -6.631   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.515  -7.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.847  -6.631   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.475  -5.091   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.146  -5.091   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.587  -5.296   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.048  -5.296   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.189  -3.808   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.299  -3.423   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.710  -1.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.368  -0.846   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.857  -1.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.270  -2.714   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.810  -2.714   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.091  -1.790   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.935  -0.132   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.042   0.638   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.201  -1.557   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.279  -2.655   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.321  -0.461   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.091   0.879   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.636   0.879   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.416  -0.461   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.636  -1.790   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.401  -3.125   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.957  -0.461   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.401   2.214   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.321   2.214   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.941   3.394   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.171   4.724   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.941   6.064   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.486   6.064   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.267   4.724   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.486   3.394   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.251   2.060   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.807   4.724   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.251   7.399   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.171   7.399   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   16                                             
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    2                                                            
CONECT   14    6                                                            
CONECT   15   10   17                                                       
CONECT   16   10                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   29   33   28                                                  
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   19   28                                                       
CONECT   28   24   27                                                       
CONECT   29   24   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   24   32   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31   38                                                       
CONECT   37   30                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

COMPND    HMDB0040846
HETATM    1  C1  UNL     1       5.077   2.818   1.033  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.665   2.017   0.067  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.507   1.097   0.253  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.428   1.935   0.905  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.880   0.048   1.250  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.048  -0.814   0.943  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.286  -0.020   0.882  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.105   0.101  -0.148  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.764  -0.634  -1.393  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.347   0.964  -0.044  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.535   0.055  -0.282  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.757   0.886  -0.164  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.659   0.605   0.764  1.00  0.00           C  
HETATM   14  C14 UNL     1      12.873   1.455   0.856  1.00  0.00           C  
HETATM   15  C15 UNL     1      11.499  -0.526   1.719  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.163   0.531  -0.928  1.00  0.00           O  
HETATM   17  C16 UNL     1       2.111  -0.289  -1.034  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.008   0.179  -1.775  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.080  -0.503  -1.229  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.408   0.235  -1.524  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.358  -0.485  -0.861  1.00  0.00           O  
HETATM   22  C19 UNL     1      -3.666  -0.072  -0.985  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.161   0.448   0.223  1.00  0.00           O  
HETATM   24  C20 UNL     1      -5.322   1.189  -0.022  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.031   2.278  -0.981  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.370   0.185  -0.479  1.00  0.00           C  
HETATM   27  O5  UNL     1      -7.640   0.625  -0.420  1.00  0.00           O  
HETATM   28  C23 UNL     1      -8.483   0.171   0.547  1.00  0.00           C  
HETATM   29  O6  UNL     1      -9.093   1.150   1.295  1.00  0.00           O  
HETATM   30  C24 UNL     1      -9.612   0.613   2.468  1.00  0.00           C  
HETATM   31  C25 UNL     1      -8.550   0.261   3.481  1.00  0.00           C  
HETATM   32  C26 UNL     1     -10.545  -0.539   2.168  1.00  0.00           C  
HETATM   33  O7  UNL     1     -11.754  -0.373   2.861  1.00  0.00           O  
HETATM   34  C27 UNL     1     -10.854  -0.492   0.681  1.00  0.00           C  
HETATM   35  O8  UNL     1     -11.767  -1.508   0.391  1.00  0.00           O  
HETATM   36  C28 UNL     1      -9.579  -0.639  -0.118  1.00  0.00           C  
HETATM   37  O9  UNL     1      -9.212  -1.982  -0.192  1.00  0.00           O  
HETATM   38  C29 UNL     1      -5.929  -0.518  -1.736  1.00  0.00           C  
HETATM   39  O10 UNL     1      -6.872  -1.463  -2.125  1.00  0.00           O  
HETATM   40  C30 UNL     1      -4.595  -1.167  -1.420  1.00  0.00           C  
HETATM   41  O11 UNL     1      -4.746  -2.146  -0.437  1.00  0.00           O  
HETATM   42  C31 UNL     1      -0.106  -1.855  -1.901  1.00  0.00           C  
HETATM   43  O12 UNL     1      -0.557  -1.604  -3.219  1.00  0.00           O  
HETATM   44  C32 UNL     1       1.243  -2.446  -2.002  1.00  0.00           C  
HETATM   45  O13 UNL     1       1.569  -2.773  -3.352  1.00  0.00           O  
HETATM   46  C33 UNL     1       2.384  -1.737  -1.376  1.00  0.00           C  
HETATM   47  O14 UNL     1       3.487  -1.833  -2.240  1.00  0.00           O  
HETATM   48  H1  UNL     1       4.569   2.812   1.982  1.00  0.00           H  
HETATM   49  H2  UNL     1       5.913   3.484   0.903  1.00  0.00           H  
HETATM   50  H3  UNL     1       5.205   2.069  -0.883  1.00  0.00           H  
HETATM   51  H4  UNL     1       2.467   2.996   0.583  1.00  0.00           H  
HETATM   52  H5  UNL     1       2.669   1.952   1.989  1.00  0.00           H  
HETATM   53  H6  UNL     1       1.414   1.498   0.827  1.00  0.00           H  
HETATM   54  H7  UNL     1       2.991  -0.630   1.399  1.00  0.00           H  
HETATM   55  H8  UNL     1       3.987   0.547   2.259  1.00  0.00           H  
HETATM   56  H9  UNL     1       4.897  -1.432   0.033  1.00  0.00           H  
HETATM   57  H10 UNL     1       5.170  -1.580   1.770  1.00  0.00           H  
HETATM   58  H11 UNL     1       6.577   0.527   1.794  1.00  0.00           H  
HETATM   59  H12 UNL     1       5.787  -0.231  -1.792  1.00  0.00           H  
HETATM   60  H13 UNL     1       7.575  -0.478  -2.145  1.00  0.00           H  
HETATM   61  H14 UNL     1       6.665  -1.720  -1.195  1.00  0.00           H  
HETATM   62  H15 UNL     1       8.340   1.445   0.937  1.00  0.00           H  
HETATM   63  H16 UNL     1       8.365   1.741  -0.832  1.00  0.00           H  
HETATM   64  H17 UNL     1       9.462  -0.289  -1.350  1.00  0.00           H  
HETATM   65  H18 UNL     1       9.545  -0.794   0.426  1.00  0.00           H  
HETATM   66  H19 UNL     1      10.908   1.711  -0.831  1.00  0.00           H  
HETATM   67  H20 UNL     1      12.561   2.529   0.908  1.00  0.00           H  
HETATM   68  H21 UNL     1      13.479   1.351  -0.064  1.00  0.00           H  
HETATM   69  H22 UNL     1      13.433   1.217   1.785  1.00  0.00           H  
HETATM   70  H23 UNL     1      11.339  -1.451   1.106  1.00  0.00           H  
HETATM   71  H24 UNL     1      10.614  -0.391   2.376  1.00  0.00           H  
HETATM   72  H25 UNL     1      12.392  -0.591   2.348  1.00  0.00           H  
HETATM   73  H26 UNL     1       1.672  -0.342   0.015  1.00  0.00           H  
HETATM   74  H27 UNL     1       0.056  -0.666  -0.149  1.00  0.00           H  
HETATM   75  H28 UNL     1      -1.292   1.276  -1.225  1.00  0.00           H  
HETATM   76  H29 UNL     1      -1.553   0.134  -2.606  1.00  0.00           H  
HETATM   77  H30 UNL     1      -3.696   0.756  -1.711  1.00  0.00           H  
HETATM   78  H31 UNL     1      -5.648   1.563   0.963  1.00  0.00           H  
HETATM   79  H32 UNL     1      -5.605   3.195  -0.642  1.00  0.00           H  
HETATM   80  H33 UNL     1      -3.955   2.606  -0.918  1.00  0.00           H  
HETATM   81  H34 UNL     1      -5.219   2.064  -2.041  1.00  0.00           H  
HETATM   82  H35 UNL     1      -6.282  -0.606   0.337  1.00  0.00           H  
HETATM   83  H36 UNL     1      -8.004  -0.556   1.253  1.00  0.00           H  
HETATM   84  H37 UNL     1     -10.244   1.432   2.918  1.00  0.00           H  
HETATM   85  H38 UNL     1      -8.620   0.947   4.364  1.00  0.00           H  
HETATM   86  H39 UNL     1      -8.604  -0.772   3.838  1.00  0.00           H  
HETATM   87  H40 UNL     1      -7.516   0.450   3.068  1.00  0.00           H  
HETATM   88  H41 UNL     1     -10.122  -1.514   2.473  1.00  0.00           H  
HETATM   89  H42 UNL     1     -12.370   0.228   2.383  1.00  0.00           H  
HETATM   90  H43 UNL     1     -11.330   0.511   0.490  1.00  0.00           H  
HETATM   91  H44 UNL     1     -12.691  -1.133   0.348  1.00  0.00           H  
HETATM   92  H45 UNL     1      -9.789  -0.199  -1.117  1.00  0.00           H  
HETATM   93  H46 UNL     1      -8.583  -2.152   0.551  1.00  0.00           H  
HETATM   94  H47 UNL     1      -5.695   0.193  -2.566  1.00  0.00           H  
HETATM   95  H48 UNL     1      -7.277  -1.284  -3.011  1.00  0.00           H  
HETATM   96  H49 UNL     1      -4.238  -1.674  -2.353  1.00  0.00           H  
HETATM   97  H50 UNL     1      -4.105  -2.066   0.296  1.00  0.00           H  
HETATM   98  H51 UNL     1      -0.848  -2.538  -1.390  1.00  0.00           H  
HETATM   99  H52 UNL     1      -0.105  -0.853  -3.635  1.00  0.00           H  
HETATM  100  H53 UNL     1       1.183  -3.484  -1.532  1.00  0.00           H  
HETATM  101  H54 UNL     1       1.672  -1.907  -3.823  1.00  0.00           H  
HETATM  102  H55 UNL     1       2.691  -2.315  -0.454  1.00  0.00           H  
HETATM  103  H56 UNL     1       3.688  -1.015  -2.719  1.00  0.00           H  
CONECT    1    2    2   48   49
CONECT    2    3   50
CONECT    3    4    5   16
CONECT    4   51   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8    8   58
CONECT    8    9   10
CONECT    9   59   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   13   66
CONECT   13   14   15
CONECT   14   67   68   69
CONECT   15   70   71   72
CONECT   16   17
CONECT   17   18   46   73
CONECT   18   19
CONECT   19   20   42   74
CONECT   20   21   75   76
CONECT   21   22
CONECT   22   23   40   77
CONECT   23   24
CONECT   24   25   26   78
CONECT   25   79   80   81
CONECT   26   27   38   82
CONECT   27   28
CONECT   28   29   36   83
CONECT   29   30
CONECT   30   31   32   84
CONECT   31   85   86   87
CONECT   32   33   34   88
CONECT   33   89
CONECT   34   35   36   90
CONECT   35   91
CONECT   36   37   92
CONECT   37   93
CONECT   38   39   40   94
CONECT   39   95
CONECT   40   41   96
CONECT   41   97
CONECT   42   43   44   98
CONECT   43   99
CONECT   44   45   46  100
CONECT   45  101
CONECT   46   47  102
CONECT   47  103
END

HMDB0040846
     RDKit          3D
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-...
103105  0  0  0  0  0  0  0  0999 V2000
    5.0768    2.8180    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    2.0174    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    1.0967    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.9347    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    0.0484    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -0.8140    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862   -0.0202    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055    0.1011   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636   -0.6338   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    0.9643   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5346    0.0548   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574    0.8859   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6587    0.6055    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8729    1.4550    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986   -0.5263    1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    0.5307   -0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106   -0.2895   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    0.1788   -1.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.5032   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.2346   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.4855   -0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -0.0716   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    0.4478    0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220    1.1894   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    2.2778   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697    0.1848   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6401    0.6250   -0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4829    0.1712    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0929    1.1497    1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6125    0.6132    2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5500    0.2614    3.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5453   -0.5390    2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7539   -0.3729    2.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8536   -0.4923    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7670   -1.5081    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5785   -0.6386   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2123   -1.9821   -0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295   -0.5181   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720   -1.4628   -2.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -1.1665   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464   -2.1463   -0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.8552   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.6043   -3.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -2.4465   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -2.7730   -3.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -1.7368   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -1.8332   -2.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    2.8123    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    3.4839    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051    2.0693   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    2.9956    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.9516    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    1.4983    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -0.6298    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    0.5474    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -1.4324    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698   -1.5798    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773    0.5271    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873   -0.2308   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748   -0.4777   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654   -1.7199   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    1.4452    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652    1.7415   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624   -0.2885   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5451   -0.7939    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    1.7112   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5609    2.5294    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4789    1.3514   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4333    1.2172    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390   -1.4513    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -0.3907    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3917   -0.5911    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -0.3421    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -0.6661   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    1.2755   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    0.1342   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    0.7560   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481    1.5626    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    3.1945   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554    2.6057   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188    2.0644   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819   -0.6057    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0036   -0.5557    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2439    1.4320    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6200    0.9472    4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6040   -0.7721    3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163    0.4500    3.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1219   -1.5135    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3704    0.2282    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3303    0.5105    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6907   -1.1330    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7890   -0.1993   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5829   -2.1518    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950    0.1931   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2767   -1.2839   -3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -1.6739   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -2.0657    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -2.5381   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -0.8535   -3.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -3.4835   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -1.9075   -3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -2.3150   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -1.0151   -2.7193 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  0
  8  9  1  0
  8 10  1  0
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 12 13  2  3
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  3 16  1  0
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 32 34  1  0
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 45101  1  0
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 47103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₅₆O₁₄

Average Molecular Weight

676.7893

Monoisotopic Molecular Weight

676.3670065

IUPAC Name

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

Traditional Name

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

CAS Registry Number

130466-33-0

SMILES

CC1OC(OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H56O14/c1-8-33(7,14-10-13-17(4)12-9-11-16(2)3)47-32-27(40)24(37)22(35)20(45-32)15-42-30-28(41)25(38)29(19(6)44-30)46-31-26(39)23(36)21(34)18(5)43-31/h8,11,13,18-32,34-41H,1,9-10,12,14-15H2,2-7H3/b17-13+

InChI Key

HIAIQDVRFUXFLS-GHRIWEEISA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	0.82 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.09	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	168.16 m³·mol⁻¹	ChemAxon
Polarizability	73.31 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]+	251.767	31661259
DarkChem	[M-H]-	238.648	31661259
DeepCCS	[M+H]+	245.948	30932474
DeepCCS	[M-H]-	243.553	30932474
DeepCCS	[M-2H]-	276.756	30932474
DeepCCS	[M+Na]+	251.765	30932474
AllCCS	[M+H]+	257.4	32859911
AllCCS	[M+H-H2O]+	256.9	32859911
AllCCS	[M+NH4]+	257.8	32859911
AllCCS	[M+Na]+	257.9	32859911
AllCCS	[M-H]-	242.0	32859911
AllCCS	[M+Na-2H]-	246.9	32859911
AllCCS	[M+HCOO]-	252.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]	CC1OC(OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	3883.6	Standard polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]	CC1OC(OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	4246.1	Standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]	CC1OC(OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	4568.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2276239000-c3cba5bcba071e5df440	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-0ab9-0291056000-13258acbba8ba2702a79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-00di-1692020000-22c90c5337bceac8e778	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-05fr-3982011000-7592a8f9d58a17251e80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-00b9-2193024000-2d6c1711b21b170ce1ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-00di-2391021000-3f9e3d0d76a64406b354	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-00di-2290000000-1acdc2f4348262569cc7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-00ea-4900000000-1e3930cd119221e66a7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-00ai-9820011000-44d6f7b1612e96165faa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-000x-9200000000-49f884d4283e0c5f1bfe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-004i-0100029000-96bff0bfb7906c17d261	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-0a4j-6523569000-54e0e6eb29c0ae3cdf50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-0pb9-7691131000-c2cdf0ad045661a5d3f7	2021-09-22	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

FDB020671

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

131752952

PDB ID

Not Available

ChEBI ID

173307

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] (HMDB0040846)

MOL for HMDB0040846 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

3D MOL for HMDB0040846 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

3D SDF for HMDB0040846 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

3D-SDF for HMDB0040846 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

PDB for HMDB0040846 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

3D PDB for HMDB0040846 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

SMILES for HMDB0040846 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

INCHI for HMDB0040846 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

Structure for HMDB0040846 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

3D Structure for HMDB0040846 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra