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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:46:31 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039351

Secondary Accession Numbers

HMDB39351

Metabolite Identification

Common Name

Myricanene A 5-[arabinosyl-(1->6)-glucoside]

Description

Myricanene A 5-[arabinosyl-(1->6)-glucoside] belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Based on a literature review very few articles have been published on Myricanene A 5-[arabinosyl-(1->6)-glucoside].

Structure

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

  Mrv0541 06291318312D          

 45 49  0  0  0  0            999 V2000
   -3.5080    0.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    2.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0716    3.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0375    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
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  6 25  1  0  0  0  0
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  7 12  2  0  0  0  0
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  9 10  1  0  0  0  0
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 31 32  1  0  0  0  0
  4 36  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
 43 40  1  0  0  0  0
 42 39  1  0  0  0  0
 32 38  1  0  0  0  0
M  END

HMDB0039351
     RDKit          3D
Myricanene A 5-[arabinosyl-(1->6)-glucoside]
 87 91  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 06291318312D          

 45 49  0  0  0  0            999 V2000
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   -3.0375    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    3.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    4.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471    4.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    5.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    5.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    5.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201    6.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    5.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266    5.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    3.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    4.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251    6.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412    6.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
  4 36  1  0  0  0  0
  3 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
 43 40  1  0  0  0  0
 42 39  1  0  0  0  0
 32 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039351

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CC\C=C\CCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h3-4,10-13,21-27,31-39H,5-9,14-15H2,1-2H3/b4-3+

> <INCHI_KEY>
YPIDUTRPMROMSO-ONEGZZNKSA-N

> <FORMULA>
C32H42O13

> <MOLECULAR_WEIGHT>
634.6681

> <EXACT_MASS>
634.26254143

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
65.07418071240551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(10E)-17-hydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-5-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.7134677506666665

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.939009109998205

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.785149860031234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
159.07940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(10E)-17-hydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-5-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039351
     RDKit          3D
Myricanene A 5-[arabinosyl-(1->6)-glucoside]
 87 91  0  0  0  0  0  0  0  0999 V2000
   -4.1198   -3.7985   -2.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -3.7383   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -2.5970   -1.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -1.5235   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -0.3060   -1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.2334   -2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -1.4784   -3.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -1.8109   -3.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -1.8763   -2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -1.8815   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.4042    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    0.1209    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    0.9986    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    2.1834    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    3.2311    1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    4.4253    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    4.4774    2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    3.4898    2.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    4.4288   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    5.2394   -0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    2.9547   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.7826   -1.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -1.8596    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -0.8753    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -3.1721   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -4.2812    0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -3.1330   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -4.3572   -2.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -2.5900   -2.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -3.7918   -3.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -3.6472   -4.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    1.0477   -2.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    1.5998   -1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    2.7232   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    2.5803    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    2.1985    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.5739    3.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.9018    3.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.4296    2.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -1.6469    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -2.8423    2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -2.8639    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -4.1328    0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -1.6815    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -0.5232    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -3.9428   -3.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6155    0.1099    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    0.5393    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    1.7939    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    5.2749    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    4.3060    3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    5.4589    2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    3.6214    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    4.7881   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    6.1686   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    2.6796   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    3.3575   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -1.9976    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -1.0629    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -3.3491   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -4.8410   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -3.1130   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -4.1011   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -2.8229   -5.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -4.5721   -5.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -3.5272   -5.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    1.9013   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    0.8676   -3.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    0.8026   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    2.1117   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    3.4843   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.2855   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    2.9292    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    2.3603    2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.7964    3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    2.3920    3.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    0.6956    4.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    1.7011    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -1.6923    4.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -3.7905    3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -4.0736   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    0.3472    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  7 29  2  0
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M  END

HEADER    PROTEIN                                 29-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-13         0                                  
HETATM    1  O   UNK     0      -6.548   1.088   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.981  -1.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.369  -1.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.309   1.557   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.446   2.916   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.803   5.324   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.704   4.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.074   2.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.975   1.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.507   1.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.138   2.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.236   4.232   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.867   5.637   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.399   5.794   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.670   3.140   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.301   4.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.083  -1.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.055   0.139   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.576  -0.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.123  -1.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.151  -2.739   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.630  -2.494   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.658  -3.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.137  -3.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.433   6.729   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.965   6.886   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.596   8.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.694   9.539   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.162   9.383   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.532   7.978   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.128   8.447   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.758   9.852   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.325  10.944   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.261  10.631   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.000   7.821   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.251   0.252   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.064  11.340   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.290  10.009   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.317   8.861   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.726   9.484   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.570  11.016   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.993   7.356   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -11.058   8.710   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -12.180  11.563   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.717  12.043   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2    3   24                                                       
CONECT    3    2   36                                                       
CONECT    4    5   36                                                       
CONECT    5    4    8                                                       
CONECT    6    7   25                                                       
CONECT    7    6    8   12                                                  
CONECT    8    5    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   15                                                  
CONECT   12    7   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   15                                                            
CONECT   17   18   22                                                       
CONECT   18   10   17   19                                                  
CONECT   19    1   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24    2   23                                                       
CONECT   25    6   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   34                                                  
CONECT   30   25   29   35                                                  
CONECT   31   27   32                                                       
CONECT   32   31   38                                                       
CONECT   33   28                                                            
CONECT   34   29                                                            
CONECT   35   30                                                            
CONECT   36    4    3                                                       
CONECT   37   38   41                                                       
CONECT   38   37   39   32                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   37   45                                                  
CONECT   42   39                                                            
CONECT   43   40                                                            
CONECT   44   45                                                            
CONECT   45   44   41                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0039351
HETATM    1  C1  UNL     1      -4.120  -3.798  -2.510  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.995  -3.738  -1.631  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.271  -2.597  -1.890  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.342  -1.523  -0.999  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.865  -0.306  -1.586  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.765  -0.233  -2.499  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.458  -1.478  -3.082  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.885  -1.811  -3.312  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.520  -1.876  -2.002  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.566  -1.882  -0.953  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.988  -1.404   0.286  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.663   0.121   0.572  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.387   0.999   0.004  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.118   2.183   0.556  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.473   3.231   1.309  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.272   4.425   1.291  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.253   4.477   2.472  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.274   3.490   2.379  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.890   4.429  -0.085  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.047   5.239  -0.254  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.167   2.955  -0.357  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.159   2.783  -1.766  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.470  -1.860   0.539  1.00  0.00           C  
HETATM   24  O9  UNL     1       3.424  -0.875   0.118  1.00  0.00           O  
HETATM   25  C16 UNL     1       2.785  -3.172  -0.237  1.00  0.00           C  
HETATM   26  O10 UNL     1       2.181  -4.281   0.442  1.00  0.00           O  
HETATM   27  C17 UNL     1       2.366  -3.133  -1.748  1.00  0.00           C  
HETATM   28  O11 UNL     1       1.658  -4.357  -2.047  1.00  0.00           O  
HETATM   29  C18 UNL     1      -1.331  -2.590  -2.945  1.00  0.00           C  
HETATM   30  O12 UNL     1      -1.114  -3.792  -3.585  1.00  0.00           O  
HETATM   31  C19 UNL     1      -0.744  -3.647  -4.955  1.00  0.00           C  
HETATM   32  C20 UNL     1       0.132   1.048  -2.712  1.00  0.00           C  
HETATM   33  C21 UNL     1       1.454   1.600  -1.900  1.00  0.00           C  
HETATM   34  C22 UNL     1       1.461   2.723  -0.725  1.00  0.00           C  
HETATM   35  C23 UNL     1       2.077   2.580   0.774  1.00  0.00           C  
HETATM   36  C24 UNL     1       1.765   2.198   2.074  1.00  0.00           C  
HETATM   37  C25 UNL     1       0.669   1.574   3.142  1.00  0.00           C  
HETATM   38  C26 UNL     1      -0.893   0.902   3.262  1.00  0.00           C  
HETATM   39  C27 UNL     1      -1.470  -0.430   2.630  1.00  0.00           C  
HETATM   40  C28 UNL     1      -1.175  -1.647   3.233  1.00  0.00           C  
HETATM   41  C29 UNL     1      -1.555  -2.842   2.605  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.084  -2.864   1.292  1.00  0.00           C  
HETATM   43  O13 UNL     1      -2.210  -4.133   0.798  1.00  0.00           O  
HETATM   44  C31 UNL     1      -2.363  -1.681   0.581  1.00  0.00           C  
HETATM   45  C32 UNL     1      -2.252  -0.523   1.414  1.00  0.00           C  
HETATM   46  H1  UNL     1      -3.809  -3.943  -3.550  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.725  -4.661  -2.217  1.00  0.00           H  
HETATM   48  H3  UNL     1      -4.743  -2.901  -2.419  1.00  0.00           H  
HETATM   49  H4  UNL     1      -2.207   0.602  -1.129  1.00  0.00           H  
HETATM   50  H5  UNL     1       2.185  -1.021  -1.963  1.00  0.00           H  
HETATM   51  H6  UNL     1       0.412  -1.987   0.998  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.615   0.110   1.633  1.00  0.00           H  
HETATM   53  H8  UNL     1       1.602   0.539   0.284  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.772   1.794   1.298  1.00  0.00           H  
HETATM   55  H10 UNL     1      -0.588   5.275   1.400  1.00  0.00           H  
HETATM   56  H11 UNL     1      -1.714   4.306   3.409  1.00  0.00           H  
HETATM   57  H12 UNL     1      -2.736   5.459   2.515  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.871   3.621   3.136  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.154   4.788  -0.815  1.00  0.00           H  
HETATM   60  H15 UNL     1      -2.765   6.169  -0.193  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.180   2.680  -0.038  1.00  0.00           H  
HETATM   62  H17 UNL     1      -2.867   3.358  -2.112  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.604  -1.998   1.619  1.00  0.00           H  
HETATM   64  H19 UNL     1       4.253  -1.063   0.594  1.00  0.00           H  
HETATM   65  H20 UNL     1       3.867  -3.349  -0.205  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.804  -4.841  -0.272  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.247  -3.113  -2.398  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.733  -4.101  -2.252  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.275  -2.823  -5.445  1.00  0.00           H  
HETATM   70  H25 UNL     1      -1.020  -4.572  -5.470  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.338  -3.527  -5.052  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.519   1.901  -2.890  1.00  0.00           H  
HETATM   73  H28 UNL     1       0.538   0.868  -3.721  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.134   0.803  -1.630  1.00  0.00           H  
HETATM   75  H30 UNL     1       2.001   2.112  -2.709  1.00  0.00           H  
HETATM   76  H31 UNL     1       2.148   3.484  -1.137  1.00  0.00           H  
HETATM   77  H32 UNL     1       0.536   3.285  -0.756  1.00  0.00           H  
HETATM   78  H33 UNL     1       3.115   2.929   0.700  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.647   2.360   2.713  1.00  0.00           H  
HETATM   80  H35 UNL     1       1.274   0.796   3.638  1.00  0.00           H  
HETATM   81  H36 UNL     1       0.605   2.392   3.878  1.00  0.00           H  
HETATM   82  H37 UNL     1      -0.955   0.696   4.345  1.00  0.00           H  
HETATM   83  H38 UNL     1      -1.631   1.701   3.174  1.00  0.00           H  
HETATM   84  H39 UNL     1      -0.647  -1.692   4.181  1.00  0.00           H  
HETATM   85  H40 UNL     1      -1.335  -3.791   3.092  1.00  0.00           H  
HETATM   86  H41 UNL     1      -2.538  -4.074  -0.117  1.00  0.00           H  
HETATM   87  H42 UNL     1      -2.740   0.347   1.002  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   44
CONECT    5    6    6   49
CONECT    6    7   32
CONECT    7    8   29   29
CONECT    8    9
CONECT    9   10   27   50
CONECT   10   11
CONECT   11   12   23   51
CONECT   12   13   52   53
CONECT   13   14
CONECT   14   15   21   54
CONECT   15   16
CONECT   16   17   19   55
CONECT   17   18   56   57
CONECT   18   58
CONECT   19   20   21   59
CONECT   20   60
CONECT   21   22   61
CONECT   22   62
CONECT   23   24   25   63
CONECT   24   64
CONECT   25   26   27   65
CONECT   26   66
CONECT   27   28   67
CONECT   28   68
CONECT   29   30
CONECT   30   31
CONECT   31   69   70   71
CONECT   32   33   72   73
CONECT   33   34   74   75
CONECT   34   35   76   77
CONECT   35   36   36   78
CONECT   36   37   79
CONECT   37   38   80   81
CONECT   38   39   82   83
CONECT   39   40   45   45
CONECT   40   41   41   84
CONECT   41   42   85
CONECT   42   43   44   44
CONECT   43   86
CONECT   44   45
CONECT   45   87
END

HMDB0039351
     RDKit          3D
Myricanene A 5-[arabinosyl-(1->6)-glucoside]
 87 91  0  0  0  0  0  0  0  0999 V2000
   -4.1198   -3.7985   -2.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -3.7383   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -2.5970   -1.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -1.5235   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -0.3060   -1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.2334   -2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -1.4784   -3.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -1.8109   -3.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -1.8763   -2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -1.8815   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.4042    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    0.1209    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    0.9986    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    2.1834    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    3.2311    1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    4.4253    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    4.4774    2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    3.4898    2.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    4.4288   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    5.2394   -0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    2.9547   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.7826   -1.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -1.8596    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -0.8753    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -3.1721   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -4.2812    0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -3.1330   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -4.3572   -2.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -2.5900   -2.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -3.7918   -3.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -3.6472   -4.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    1.0477   -2.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    1.5998   -1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    2.7232   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    2.5803    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    2.1985    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.5739    3.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.9018    3.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.4296    2.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -1.6469    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -2.8423    2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -2.8639    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -4.1328    0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -1.6815    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -0.5232    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -3.9428   -3.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1846   -1.0211   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -1.9866    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    0.1099    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    0.5393    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    1.7939    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7138    4.3060    3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    5.4589    2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1800    2.6796   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    3.3575   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -1.9976    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -1.0629    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -3.3491   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -4.8410   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -3.1130   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -4.1011   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -2.8229   -5.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -4.5721   -5.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -3.5272   -5.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    1.9013   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    0.8676   -3.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    0.8026   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    2.1117   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    3.4843   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.2855   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    2.9292    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    2.3603    2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.7964    3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    2.3920    3.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    0.6956    4.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    1.7011    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -1.6923    4.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -3.7905    3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -4.0736   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    0.3472    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₃

Average Molecular Weight

634.6681

Monoisotopic Molecular Weight

634.26254143

IUPAC Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(10E)-17-hydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-5-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(10E)-17-hydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-5-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CC\C=C\CCC2)=C1

InChI Identifier

InChI=1S/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h3-4,10-13,21-27,31-39H,5-9,14-15H2,1-2H3/b4-3+

InChI Key

YPIDUTRPMROMSO-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Substituents

Meta,meta-bridged biphenyl
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039351)
Cytoplasm (HMDB: HMDB0039351)

Source

Exogenous

Exogenous (HMDB: HMDB0039351)

Food

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	2.09	ALOGPS
logP	1.71	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.08 m³·mol⁻¹	ChemAxon
Polarizability	65.07 Å³	ChemAxon
Number of Rings	5	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]+	240.838	31661259
DarkChem	[M-H]-	232.716	31661259
DeepCCS	[M+H]+	247.723	30932474
DeepCCS	[M-H]-	245.658	30932474
DeepCCS	[M-2H]-	278.9	30932474
DeepCCS	[M+Na]+	253.636	30932474
AllCCS	[M+H]+	242.3	32859911
AllCCS	[M+H-H2O]+	241.5	32859911
AllCCS	[M+NH4]+	243.0	32859911
AllCCS	[M+Na]+	243.2	32859911
AllCCS	[M-H]-	225.8	32859911
AllCCS	[M+Na-2H]-	228.7	32859911
AllCCS	[M+HCOO]-	232.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myricanene A 5-[arabinosyl-(1->6)-glucoside]	COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CC\C=C\CCC2)=C1	4673.0	Standard polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside]	COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CC\C=C\CCC2)=C1	4766.3	Standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside]	COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CC\C=C\CCC2)=C1	5095.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TMS,isomer #1	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=C1OC	5076.9	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TMS,isomer #2	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C1OC	5063.0	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TMS,isomer #3	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C1OC	5070.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TMS,isomer #4	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C1OC	5064.1	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TMS,isomer #5	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C1OC	5047.0	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TMS,isomer #6	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C1OC	5082.9	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TMS,isomer #7	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)=C1OC	5045.8	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #1	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C1OC	4968.8	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #10	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4981.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #11	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C1OC	4923.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #12	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4974.2	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #13	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4941.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #14	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4989.8	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #15	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C1OC	4934.1	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #16	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4960.6	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #17	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4986.9	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #18	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4928.6	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #19	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4976.2	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #2	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C1OC	4976.0	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #20	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4888.6	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #21	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4947.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #3	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4971.3	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #4	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4943.8	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #5	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4991.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #6	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=C1OC	4943.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #7	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C1OC	4990.1	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #8	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4966.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TMS,isomer #9	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4931.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #1	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C1OC	4875.1	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #10	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4848.1	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #11	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4887.7	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #12	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4825.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #13	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4873.6	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #14	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4782.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #15	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4852.6	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #16	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4880.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #17	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4833.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #18	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4904.7	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #19	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C1OC	4840.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #2	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4853.3	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #20	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4828.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #21	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4865.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #22	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4805.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #23	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4851.3	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #24	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4769.3	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #25	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4830.7	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #26	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4838.3	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #27	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4874.3	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #28	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4814.8	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #29	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4863.2	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #3	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4805.9	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #30	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4776.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #31	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4840.7	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #32	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4902.3	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #33	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4801.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #34	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4834.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #35	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4825.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #4	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4881.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #5	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C1OC	4810.9	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #6	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4866.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #7	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4818.9	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #8	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4894.8	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],3TMS,isomer #9	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C1OC	4826.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #1	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=C1OC	5271.6	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #2	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=C1OC	5271.3	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #3	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1OC	5278.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #4	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	5273.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #5	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	5248.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #6	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	5296.6	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #7	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)=C1OC	5243.6	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #1	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=C1OC	5354.0	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #10	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	5358.0	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #11	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=C1OC	5314.2	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #12	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	5352.8	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #13	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	5315.4	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #14	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	5368.7	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #15	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1OC	5325.2	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #16	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	5329.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #17	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	5355.9	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #18	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	5319.7	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #19	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1OC	5347.6	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #2	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1OC	5366.1	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #20	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	5277.2	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #21	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	5341.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #3	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	5351.6	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #4	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	5319.5	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #5	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	5370.1	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #6	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=C1OC	5321.9	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #7	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1OC	5368.1	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #8	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	5340.6	Semi standard non polar	33892256
Myricanene A 5-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #9	COC1=C2C=C(CCC/C=C/CCC3=CC2=C(O)C=C3)C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	5304.3	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 - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g4i-6441239000-9f00f6b669bdbf8e41ab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	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 - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-000f-0009005000-fe7f0ccbb2ad6eb9aace	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0006-0109000000-745e6578ae2db898ef82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-01r7-2329000000-f4b4a8b6f33b7ec70d5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-001r-2327029000-551a5e63a619121b3eb4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0081-0509002000-ad6cdbe1429427387846	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-007a-1469000000-3953b5d563bf59a8be6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-001i-0004978000-d29f26c7b3c658661150	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0zgr-6602950000-d101a56aee80edd472c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-05fr-5309000000-e5cbca7ec252e2ea48c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0006-0009002000-ee0d185f02c2144b0d31	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-000l-3408973000-4b21fed09b5fcb1bf1f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanene A 5-[arabinosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-006t-6916120000-aad51b19a38a0d6007db	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018907

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

131752615

PDB ID

Not Available

ChEBI ID

185751

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 Myricanene A 5-[arabinosyl-(1->6)-glucoside] (HMDB0039351)

MOL for HMDB0039351 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

3D MOL for HMDB0039351 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

3D SDF for HMDB0039351 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

3D-SDF for HMDB0039351 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

PDB for HMDB0039351 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

3D PDB for HMDB0039351 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

SMILES for HMDB0039351 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

INCHI for HMDB0039351 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

Structure for HMDB0039351 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

3D Structure for HMDB0039351 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra