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Showing metabocard for (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] (HMDB0040848)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:26:32 UTC
Update Date2022-03-07 02:56:46 UTC
HMDB IDHMDB0040848
Secondary Accession Numbers
  • HMDB40848
Metabolite Identification
Common Name(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]
Description(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] has been detected, but not quantified in, fruits. This could make (S)-nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(e)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside].
Structure
Data?1563863594
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040848 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])


  Mrv0541 02241211252D          

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M  END
Download

3D MOL for HMDB0040848 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

HMDB0040848
     RDKit          3D
(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(...
144148  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0040848 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])


  Mrv0541 02241211252D          

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 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040848

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H74O21/c1-10-49(8,20-12-15-24(4)14-11-13-23(2)3)70-48-44(69-47-41(60)38(57)43(27(7)65-47)68-46-39(58)35(54)33(52)25(5)63-46)36(55)34(53)31(66-48)22-62-45-40(59)37(56)42(26(6)64-45)67-32(51)19-17-28-16-18-29(50)30(21-28)61-9/h10,13,15-19,21,25-27,31,33-48,50,52-60H,1,11-12,14,20,22H2,2-9H3/b19-17+,24-15+

> <INCHI_KEY>
MMELJFGHYBXHPP-ZNPGHRJPSA-N

> <FORMULA>
C49H74O21

> <MOLECULAR_WEIGHT>
999.0993

> <EXACT_MASS>
998.47225943

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
104.0330892696509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.9372481756666677

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.77458899588412

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.862340099340692

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054759304654

> <JCHEM_POLAR_SURFACE_AREA>
311.66999999999996

> <JCHEM_REFRACTIVITY>
247.04310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040848 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

HMDB0040848
     RDKit          3D
(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(...
144148  0  0  0  0  0  0  0  0999 V2000
   -0.2330    4.4631    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    3.7196    1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    2.5271    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    3.0018   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    2.1524    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109    3.2851    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    2.9779    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597    2.8347   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1001   -6.4858   -4.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -7.2168   -5.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -7.2390   -5.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -6.5793   -5.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -6.5964   -5.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -5.8402   -4.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -5.1669   -3.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -4.4110   -2.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -5.8326   -3.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685   -6.5948   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -6.4002   -0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -5.7015   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -5.9233   -0.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2898   -3.0404    1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3462   -1.8661    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 26 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 19 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 55 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 49 17  1  0
 69 51  1  0
 43 22  1  0
 65 57  1  0
 40 32  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  4 74  1  0
  4 75  1  0
  4 76  1  0
  5 77  1  0
  5 78  1  0
  6 79  1  0
  6 80  1  0
  7 81  1  0
  9 82  1  0
  9 83  1  0
  9 84  1  0
 10 85  1  0
 10 86  1  0
 11 87  1  0
 11 88  1  0
 12 89  1  0
 14 90  1  0
 14 91  1  0
 14 92  1  0
 15 93  1  0
 15 94  1  0
 15 95  1  0
 17 96  1  0
 19 97  1  0
 20 98  1  0
 20 99  1  0
 22100  1  0
 24101  1  0
 25102  1  0
 25103  1  0
 25104  1  0
 26105  1  0
 30106  1  0
 31107  1  0
 33108  1  0
 34109  1  0
 36110  1  0
 39111  1  0
 39112  1  0
 39113  1  0
 40114  1  0
 41115  1  0
 42116  1  0
 43117  1  0
 44118  1  0
 45119  1  0
 46120  1  0
 47121  1  0
 48122  1  0
 49123  1  0
 51124  1  0
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 59131  1  0
 60132  1  0
 60133  1  0
 60134  1  0
 61135  1  0
 62136  1  0
 63137  1  0
 64138  1  0
 65139  1  0
 66140  1  0
 67141  1  0
 68142  1  0
 69143  1  0
 70144  1  0
M  END
Download

PDB for HMDB0040848 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

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     -14.927  -7.450   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.595  -6.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.263  -7.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.930  -6.682   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.598  -7.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.266  -6.682   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.934  -7.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.602  -6.682   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.270  -7.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.938  -6.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.605  -7.450   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.273  -6.682   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.595  -5.142   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.266  -5.142   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.708  -5.348   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.168  -5.348   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.310  -3.859   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.821  -3.474   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.410  -1.993   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.488  -0.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.977  -1.282   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.390  -2.766   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.930  -2.766   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.465  -1.842   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.055  -0.183   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.078   0.587   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.081  -1.608   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.159  -2.707   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.695  -0.512   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.465   0.828   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.010   0.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.791  -0.512   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.010  -1.842   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.775  -3.176   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -11.331  -0.512   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.775   2.163   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.695   2.163   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.315   3.446   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.545   4.775   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -11.315   6.115   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.861   6.115   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.641   4.775   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.861   3.446   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.626   2.111   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -15.181   4.775   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -13.626   7.450   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.545   7.450   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.355  -1.739   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.585  -0.409   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.355   0.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.900   0.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.680  -0.409   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.900  -1.739   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.665  -3.074   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.220  -0.409   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.665   2.265   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.585   2.265   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.536   2.637   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.008   4.106   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.568   1.498   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.072   1.816   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.107   0.671   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.632  -0.794   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.661  -1.942   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.170  -1.608   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.645  -0.160   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      11.610   0.989   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      13.202  -2.766   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.152   0.158   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      15.181  -0.987   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   16                                             
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    2                                                            
CONECT   14    6                                                            
CONECT   15   10   17                                                       
CONECT   16   10                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   29   33                                                  
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   19   28                                                       
CONECT   28   27   48                                                       
CONECT   29   24   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   24   32   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31   38                                                       
CONECT   37   30                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
CONECT   48   28   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   48   52   54                                                  
CONECT   54   53                                                            
CONECT   55   52                                                            
CONECT   56   51   58                                                       
CONECT   57   50                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   68                                                  
CONECT   66   65   67   69                                                  
CONECT   67   62   66                                                       
CONECT   68   65                                                            
CONECT   69   66   70                                                       
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END
Download

3D PDB for HMDB0040848 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

COMPND    HMDB0040848
HETATM    1  C1  UNL     1      -0.233   4.463   1.517  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.323   3.720   1.604  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.387   2.527   0.671  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.941   3.002  -0.665  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.866   2.152   0.677  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.711   3.285   0.154  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.152   2.978   0.202  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.960   2.835  -0.844  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.331   2.999  -2.188  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.399   2.549  -0.693  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.298   3.583  -1.301  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.049   4.957  -0.716  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.763   5.976  -1.513  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.674   5.854  -2.988  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.513   7.306  -0.891  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.659   1.532   1.258  1.00  0.00           O  
HETATM   17  C16 UNL     1      -0.504   0.375   0.545  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.178  -0.738   1.101  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.268  -1.632  -0.005  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.385  -2.546   0.282  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.676  -3.499  -0.703  1.00  0.00           O  
HETATM   22  C19 UNL     1      -3.756  -4.266  -0.287  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.869  -4.092  -1.033  1.00  0.00           O  
HETATM   24  C20 UNL     1      -4.893  -4.660  -2.237  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.321  -3.834  -3.378  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.389  -6.071  -2.258  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.022  -6.124  -2.704  1.00  0.00           O  
HETATM   28  C23 UNL     1      -2.662  -6.873  -3.819  1.00  0.00           C  
HETATM   29  O6  UNL     1      -3.637  -7.485  -4.375  1.00  0.00           O  
HETATM   30  C24 UNL     1      -1.309  -6.971  -4.336  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.258  -6.383  -3.831  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.100  -6.486  -4.356  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.423  -7.217  -5.487  1.00  0.00           C  
HETATM   34  C28 UNL     1       2.748  -7.239  -5.865  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.753  -6.579  -5.183  1.00  0.00           C  
HETATM   36  O7  UNL     1       5.081  -6.596  -5.554  1.00  0.00           O  
HETATM   37  C30 UNL     1       3.432  -5.840  -4.042  1.00  0.00           C  
HETATM   38  O8  UNL     1       4.400  -5.167  -3.332  1.00  0.00           O  
HETATM   39  C31 UNL     1       4.115  -4.411  -2.178  1.00  0.00           C  
HETATM   40  C32 UNL     1       2.105  -5.833  -3.683  1.00  0.00           C  
HETATM   41  C33 UNL     1      -4.368  -6.595  -0.854  1.00  0.00           C  
HETATM   42  O9  UNL     1      -5.615  -6.400  -0.257  1.00  0.00           O  
HETATM   43  C34 UNL     1      -3.330  -5.701  -0.138  1.00  0.00           C  
HETATM   44  O10 UNL     1      -2.098  -5.923  -0.743  1.00  0.00           O  
HETATM   45  C35 UNL     1       0.079  -2.260  -0.132  1.00  0.00           C  
HETATM   46  O11 UNL     1       0.290  -3.040   1.034  1.00  0.00           O  
HETATM   47  C36 UNL     1       1.201  -1.274  -0.267  1.00  0.00           C  
HETATM   48  O12 UNL     1       2.346  -1.866   0.272  1.00  0.00           O  
HETATM   49  C37 UNL     1       0.969   0.047   0.361  1.00  0.00           C  
HETATM   50  O13 UNL     1       1.686   0.286   1.529  1.00  0.00           O  
HETATM   51  C38 UNL     1       2.500   1.356   1.549  1.00  0.00           C  
HETATM   52  O14 UNL     1       2.164   2.325   2.497  1.00  0.00           O  
HETATM   53  C39 UNL     1       2.889   2.049   3.654  1.00  0.00           C  
HETATM   54  C40 UNL     1       2.255   2.575   4.888  1.00  0.00           C  
HETATM   55  C41 UNL     1       4.322   2.477   3.557  1.00  0.00           C  
HETATM   56  O15 UNL     1       4.537   3.829   3.682  1.00  0.00           O  
HETATM   57  C42 UNL     1       5.350   4.098   4.772  1.00  0.00           C  
HETATM   58  O16 UNL     1       6.591   4.612   4.348  1.00  0.00           O  
HETATM   59  C43 UNL     1       6.604   5.967   4.184  1.00  0.00           C  
HETATM   60  C44 UNL     1       7.573   6.282   3.034  1.00  0.00           C  
HETATM   61  C45 UNL     1       5.289   6.562   3.837  1.00  0.00           C  
HETATM   62  O17 UNL     1       4.842   6.210   2.577  1.00  0.00           O  
HETATM   63  C46 UNL     1       4.228   6.243   4.865  1.00  0.00           C  
HETATM   64  O18 UNL     1       4.136   7.329   5.733  1.00  0.00           O  
HETATM   65  C47 UNL     1       4.689   5.054   5.708  1.00  0.00           C  
HETATM   66  O19 UNL     1       5.552   5.486   6.721  1.00  0.00           O  
HETATM   67  C48 UNL     1       4.839   1.957   2.219  1.00  0.00           C  
HETATM   68  O20 UNL     1       5.018   2.980   1.305  1.00  0.00           O  
HETATM   69  C49 UNL     1       3.928   0.883   1.742  1.00  0.00           C  
HETATM   70  O21 UNL     1       4.363   0.491   0.452  1.00  0.00           O  
HETATM   71  H1  UNL     1       0.576   4.242   0.821  1.00  0.00           H  
HETATM   72  H2  UNL     1      -0.100   5.336   2.149  1.00  0.00           H  
HETATM   73  H3  UNL     1      -2.089   3.975   2.300  1.00  0.00           H  
HETATM   74  H4  UNL     1       0.119   2.822  -0.827  1.00  0.00           H  
HETATM   75  H5  UNL     1      -1.592   2.674  -1.501  1.00  0.00           H  
HETATM   76  H6  UNL     1      -1.045   4.130  -0.683  1.00  0.00           H  
HETATM   77  H7  UNL     1      -3.005   1.280   0.025  1.00  0.00           H  
HETATM   78  H8  UNL     1      -3.237   1.895   1.684  1.00  0.00           H  
HETATM   79  H9  UNL     1      -3.570   4.228   0.709  1.00  0.00           H  
HETATM   80  H10 UNL     1      -3.445   3.381  -0.930  1.00  0.00           H  
HETATM   81  H11 UNL     1      -5.632   2.845   1.187  1.00  0.00           H  
HETATM   82  H12 UNL     1      -6.078   2.877  -2.994  1.00  0.00           H  
HETATM   83  H13 UNL     1      -4.844   3.979  -2.306  1.00  0.00           H  
HETATM   84  H14 UNL     1      -4.558   2.195  -2.355  1.00  0.00           H  
HETATM   85  H15 UNL     1      -7.666   1.553  -1.110  1.00  0.00           H  
HETATM   86  H16 UNL     1      -7.622   2.519   0.412  1.00  0.00           H  
HETATM   87  H17 UNL     1      -8.301   3.634  -2.389  1.00  0.00           H  
HETATM   88  H18 UNL     1      -9.368   3.366  -0.999  1.00  0.00           H  
HETATM   89  H19 UNL     1      -8.107   5.109   0.356  1.00  0.00           H  
HETATM   90  H20 UNL     1      -7.243   6.786  -3.426  1.00  0.00           H  
HETATM   91  H21 UNL     1      -8.709   5.763  -3.411  1.00  0.00           H  
HETATM   92  H22 UNL     1      -7.040   5.018  -3.310  1.00  0.00           H  
HETATM   93  H23 UNL     1      -8.377   7.964  -0.922  1.00  0.00           H  
HETATM   94  H24 UNL     1      -6.655   7.759  -1.456  1.00  0.00           H  
HETATM   95  H25 UNL     1      -7.168   7.160   0.177  1.00  0.00           H  
HETATM   96  H26 UNL     1      -0.996   0.508  -0.440  1.00  0.00           H  
HETATM   97  H27 UNL     1      -1.496  -1.036  -0.922  1.00  0.00           H  
HETATM   98  H28 UNL     1      -2.323  -3.036   1.297  1.00  0.00           H  
HETATM   99  H29 UNL     1      -3.317  -1.908   0.348  1.00  0.00           H  
HETATM  100  H30 UNL     1      -4.044  -3.892   0.756  1.00  0.00           H  
HETATM  101  H31 UNL     1      -6.019  -4.715  -2.527  1.00  0.00           H  
HETATM  102  H32 UNL     1      -4.732  -2.806  -3.369  1.00  0.00           H  
HETATM  103  H33 UNL     1      -3.221  -3.745  -3.353  1.00  0.00           H  
HETATM  104  H34 UNL     1      -4.692  -4.288  -4.344  1.00  0.00           H  
HETATM  105  H35 UNL     1      -5.017  -6.720  -2.930  1.00  0.00           H  
HETATM  106  H36 UNL     1      -1.183  -7.591  -5.217  1.00  0.00           H  
HETATM  107  H37 UNL     1      -0.433  -5.773  -2.949  1.00  0.00           H  
HETATM  108  H38 UNL     1       0.648  -7.721  -6.009  1.00  0.00           H  
HETATM  109  H39 UNL     1       3.063  -7.797  -6.751  1.00  0.00           H  
HETATM  110  H40 UNL     1       5.389  -7.101  -6.355  1.00  0.00           H  
HETATM  111  H41 UNL     1       3.925  -5.044  -1.279  1.00  0.00           H  
HETATM  112  H42 UNL     1       3.214  -3.771  -2.388  1.00  0.00           H  
HETATM  113  H43 UNL     1       4.973  -3.740  -1.904  1.00  0.00           H  
HETATM  114  H44 UNL     1       1.863  -5.244  -2.781  1.00  0.00           H  
HETATM  115  H45 UNL     1      -4.021  -7.638  -0.790  1.00  0.00           H  
HETATM  116  H46 UNL     1      -5.472  -5.930   0.590  1.00  0.00           H  
HETATM  117  H47 UNL     1      -3.341  -5.967   0.928  1.00  0.00           H  
HETATM  118  H48 UNL     1      -1.670  -6.683  -0.228  1.00  0.00           H  
HETATM  119  H49 UNL     1       0.037  -2.991  -0.960  1.00  0.00           H  
HETATM  120  H50 UNL     1       0.721  -2.500   1.743  1.00  0.00           H  
HETATM  121  H51 UNL     1       1.418  -1.200  -1.374  1.00  0.00           H  
HETATM  122  H52 UNL     1       2.965  -2.219  -0.385  1.00  0.00           H  
HETATM  123  H53 UNL     1       1.316   0.836  -0.335  1.00  0.00           H  
HETATM  124  H54 UNL     1       2.465   1.884   0.574  1.00  0.00           H  
HETATM  125  H55 UNL     1       2.888   0.924   3.742  1.00  0.00           H  
HETATM  126  H56 UNL     1       1.356   1.965   5.137  1.00  0.00           H  
HETATM  127  H57 UNL     1       2.030   3.660   4.841  1.00  0.00           H  
HETATM  128  H58 UNL     1       2.975   2.399   5.734  1.00  0.00           H  
HETATM  129  H59 UNL     1       4.863   1.967   4.386  1.00  0.00           H  
HETATM  130  H60 UNL     1       5.625   3.177   5.343  1.00  0.00           H  
HETATM  131  H61 UNL     1       6.985   6.511   5.095  1.00  0.00           H  
HETATM  132  H62 UNL     1       7.898   5.352   2.514  1.00  0.00           H  
HETATM  133  H63 UNL     1       7.112   6.935   2.280  1.00  0.00           H  
HETATM  134  H64 UNL     1       8.463   6.839   3.432  1.00  0.00           H  
HETATM  135  H65 UNL     1       5.427   7.685   3.800  1.00  0.00           H  
HETATM  136  H66 UNL     1       3.864   6.301   2.472  1.00  0.00           H  
HETATM  137  H67 UNL     1       3.268   6.025   4.381  1.00  0.00           H  
HETATM  138  H68 UNL     1       3.222   7.346   6.124  1.00  0.00           H  
HETATM  139  H69 UNL     1       3.813   4.600   6.162  1.00  0.00           H  
HETATM  140  H70 UNL     1       6.244   4.804   6.880  1.00  0.00           H  
HETATM  141  H71 UNL     1       5.835   1.524   2.414  1.00  0.00           H  
HETATM  142  H72 UNL     1       5.928   3.030   0.921  1.00  0.00           H  
HETATM  143  H73 UNL     1       4.018  -0.025   2.361  1.00  0.00           H  
HETATM  144  H74 UNL     1       4.698   1.269  -0.055  1.00  0.00           H  
CONECT    1    2    2   71   72
CONECT    2    3   73
CONECT    3    4    5   16
CONECT    4   74   75   76
CONECT    5    6   77   78
CONECT    6    7   79   80
CONECT    7    8    8   81
CONECT    8    9   10
CONECT    9   82   83   84
CONECT   10   11   85   86
CONECT   11   12   87   88
CONECT   12   13   13   89
CONECT   13   14   15
CONECT   14   90   91   92
CONECT   15   93   94   95
CONECT   16   17
CONECT   17   18   49   96
CONECT   18   19
CONECT   19   20   45   97
CONECT   20   21   98   99
CONECT   21   22
CONECT   22   23   43  100
CONECT   23   24
CONECT   24   25   26  101
CONECT   25  102  103  104
CONECT   26   27   41  105
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   31  106
CONECT   31   32  107
CONECT   32   33   33   40
CONECT   33   34  108
CONECT   34   35   35  109
CONECT   35   36   37
CONECT   36  110
CONECT   37   38   40   40
CONECT   38   39
CONECT   39  111  112  113
CONECT   40  114
CONECT   41   42   43  115
CONECT   42  116
CONECT   43   44  117
CONECT   44  118
CONECT   45   46   47  119
CONECT   46  120
CONECT   47   48   49  121
CONECT   48  122
CONECT   49   50  123
CONECT   50   51
CONECT   51   52   69  124
CONECT   52   53
CONECT   53   54   55  125
CONECT   54  126  127  128
CONECT   55   56   67  129
CONECT   56   57
CONECT   57   58   65  130
CONECT   58   59
CONECT   59   60   61  131
CONECT   60  132  133  134
CONECT   61   62   63  135
CONECT   62  136
CONECT   63   64   65  137
CONECT   64  138
CONECT   65   66  139
CONECT   66  140
CONECT   67   68   69  141
CONECT   68  142
CONECT   69   70  143
CONECT   70  144
END
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SMILES for HMDB0040848 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

COC1=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=CC=C1O
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INCHI for HMDB0040848 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])

InChI=1S/C49H74O21/c1-10-49(8,20-12-15-24(4)14-11-13-23(2)3)70-48-44(69-47-41(60)38(57)43(27(7)65-47)68-46-39(58)35(54)33(52)25(5)63-46)36(55)34(53)31(66-48)22-62-45-40(59)37(56)42(26(6)64-45)67-32(51)19-17-28-16-18-29(50)30(21-28)61-9/h10,13,15-19,21,25-27,31,33-48,50,52-60H,1,11-12,14,20,22H2,2-9H3/b19-17+,24-15+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acidHMDB
Chemical FormulaC49H74O21
Average Molecular Weight999.0993
Monoisotopic Molecular Weight998.47225943
IUPAC Name6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry Number143376-48-1
SMILES
COC1=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=CC=C1O
InChI Identifier
InChI=1S/C49H74O21/c1-10-49(8,20-12-15-24(4)14-11-13-23(2)3)70-48-44(69-47-41(60)38(57)43(27(7)65-47)68-46-39(58)35(54)33(52)25(5)63-46)36(55)34(53)31(66-48)22-62-45-40(59)37(56)42(26(6)64-45)67-32(51)19-17-28-16-18-29(50)30(21-28)61-9/h10,13,15-19,21,25-27,31,33-48,50,52-60H,1,11-12,14,20,22H2,2-9H3/b19-17+,24-15+
InChI KeyMMELJFGHYBXHPP-ZNPGHRJPSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Fatty acyl glycoside
  • Sesquiterpenoid
  • Farsesane sesquiterpenoid
  • Alkyl glycoside
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Glycosyl compound
  • O-glycosyl compound
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Styrene
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Oxane
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acyl
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Ether
  • Acetal
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.03ALOGPS
logP2.94ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.86ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area311.67 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity247.04 m³·mol⁻¹ChemAxon
Polarizability104.03 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+295.28330932474
DeepCCS[M-H]-293.38730932474
DeepCCS[M-2H]-327.10230932474
DeepCCS[M+Na]+301.02330932474
AllCCS[M+H]+309.532859911
AllCCS[M+H-H2O]+309.932859911
AllCCS[M+NH4]+309.132859911
AllCCS[M+Na]+309.032859911
AllCCS[M-H]-274.732859911
AllCCS[M+Na-2H]-281.232859911
AllCCS[M+HCOO]-288.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.43 minutes32390414
Predicted by Siyang on May 30, 202215.2484 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.62 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid150.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4212.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid147.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid189.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid182.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid123.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid478.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid631.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)330.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1200.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid668.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1200.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid437.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid389.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate261.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA273.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Positive-QTOFsplash10-05a9-0491013245-0cebc24ba74fa0ba94592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Positive-QTOFsplash10-05g0-0792032210-13cb702fc53bfd5e74de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Positive-QTOFsplash10-05g0-1961022111-44e395de58705d99d5282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Negative-QTOFsplash10-0pkj-2393102235-1973d6a876442d7f1c212017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Negative-QTOFsplash10-05i9-3795003125-a0438531b0a77f0840202017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Negative-QTOFsplash10-0c00-1962000100-c03b739156dd2a86cd1b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Negative-QTOFsplash10-0002-0100000019-e6ac286f7394419462992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Negative-QTOFsplash10-06u2-0910003245-d5864f695ab32e6bf93a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Negative-QTOFsplash10-01pt-0910000021-73c3b6d55683e4d860242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 10V, Positive-QTOFsplash10-006t-2910000001-627636a0fbf6c72c46892021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 20V, Positive-QTOFsplash10-008a-4910000001-c270329ef7696e92e49d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 40V, Positive-QTOFsplash10-001i-9500100001-7d92959daec9e2541efb2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020673
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752953
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .