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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:43:35 UTC

Update Date

2021-09-23 23:43:35 UTC

HMDB ID

HMDB0303157

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,10-Di-(gamma,gamma-dimethylallyl)-glycinol

Description

2,10-di-(gamma,gamma-dimethylallyl)-glycinol is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. 2,10-di-(gamma,gamma-dimethylallyl)-glycinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2,10-di-(gamma,gamma-dimethylallyl)-glycinol can be found in lima bean, which makes 2,10-di-(gamma,gamma-dimethylallyl)-glycinol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212532D          

 31 34  0  0  0  0            999 V2000
   -3.6830   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5396   -0.9134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0433    0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    1.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215   -0.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -1.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8264   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521    2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  1  5  1  0  0  0  0
 24  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 12  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 31  2  0  0  0  0
 11 15  1  0  0  0  0
 31 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 13  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  1  0  0  0
  2 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0303157
     RDKit          3D
2,10-Di-(gamma,gamma-dimethylallyl)-glycinol
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.2114   -0.4999    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699    0.4539    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    1.1179    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024    0.7433    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    0.1980    1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -0.4353    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    0.3040    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.1657   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.4352   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -2.1789   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -1.6879    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -2.4793    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -1.9015   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.0234   -2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    0.4031   -2.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3349    1.2365   -3.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    0.8099   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.2567   -3.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    1.5519   -2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    1.4000   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.7041   -1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    0.9548   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    0.7371    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652   -0.5545    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280   -0.8109    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -2.1986    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003    0.2377    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    0.6639   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    0.2034   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.6030   -0.8205 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5670   -0.6285    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2116   -0.1658    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -1.4950    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    0.3654    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    1.9616    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    1.4986   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739    1.4784    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    1.0225    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -0.5033    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    1.3111    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -3.1780   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -2.1880    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -1.4605   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -1.1164   -3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.9196   -3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    1.3629   -4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    1.9042   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    1.6559   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    1.5792    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    0.6490    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -1.4263    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793   -2.2423    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -2.9098    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -2.5571    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080    0.6231    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1797   -0.2819    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9842    1.0534    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    1.6912   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22 28  2  0
 28 29  1  0
 29 30  1  0
 11  6  1  0
 30 15  1  0
 30  8  1  0
 28 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 30 58  1  6
M  END


  Mrv0541 02241212532D          

 31 34  0  0  0  0            999 V2000
   -3.6830   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5396   -0.9134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0433    0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    1.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215   -0.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -1.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8264   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521    2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  1  5  1  0  0  0  0
 24  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 12  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 31  2  0  0  0  0
 11 15  1  0  0  0  0
 31 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 13  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  1  0  0  0
  2 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303157

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12OC3=C(C=CC(O)=C3CC=C(C)C)[C@]1(O)COC1=C2C=C(CC=C(C)C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18-22(12-21(16)27)29-13-25(28)19-9-10-20(26)17(8-6-15(3)4)23(19)30-24(18)25/h5-6,9-12,24,26-28H,7-8,13H2,1-4H3/t24-,25+/m0/s1

> <INCHI_KEY>
ZAAKSBRPXNODLV-LOSJGSFVSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.11468148283794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10S)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
5.1652829570000005

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.50783472150392

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.906110510941799

> <JCHEM_PKA_STRONGEST_BASIC>
-4.098954821549101

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
118.1523

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303157
     RDKit          3D
2,10-Di-(gamma,gamma-dimethylallyl)-glycinol
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.2114   -0.4999    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699    0.4539    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    1.1179    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024    0.7433    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    0.1980    1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -0.4353    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    0.3040    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.1657   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.4352   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -2.1789   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -1.6879    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -2.4793    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -1.9015   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.0234   -2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    0.4031   -2.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3349    1.2365   -3.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    0.8099   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.2567   -3.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    1.5519   -2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    1.4000   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.7041   -1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    0.9548   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    0.7371    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652   -0.5545    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280   -0.8109    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -2.1986    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003    0.2377    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    0.6639   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    0.2034   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.6030   -0.8205 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5670   -0.6285    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2116   -0.1658    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -1.4950    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    0.3654    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    1.9616    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    1.4986   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739    1.4784    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    1.0225    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -0.5033    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    1.3111    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -3.1780   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -2.1880    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -1.4605   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -1.1164   -3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.9196   -3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    1.3629   -4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    1.9042   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    1.6559   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    1.5792    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    0.6490    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -1.4263    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793   -2.2423    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -2.9098    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -2.5571    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080    0.6231    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1797   -0.2819    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9842    1.0534    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    1.6912   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22 28  2  0
 28 29  1  0
 29 30  1  0
 11  6  1  0
 30 15  1  0
 30  8  1  0
 28 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 30 58  1  6
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.875  -0.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.209  -3.245   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.875  -4.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.541  -3.245   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.541  -1.705   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.208  -4.015   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.874  -3.245   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.888   0.571   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.208  -0.935   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.874  -1.705   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.081   1.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.356   0.732   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.730  -0.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.198  -0.836   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.707   0.410   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.986   3.063   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0      -5.453  -0.030   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0      -1.467  -2.331   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.542  -4.015   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -13.543  -1.705   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.210  -0.935   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.876  -1.705   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.542  -0.935   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.209  -1.705   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.210   0.605   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.071   4.646   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.531   4.646   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.761   3.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.221   3.312   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.761   5.979   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.451   1.978   0.000  0.00  0.00           C+0
CONECT    1   24    5                                                       
CONECT    2   24    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    1    9    4                                                  
CONECT    6    4    7                                                       
CONECT    7    6   10                                                       
CONECT    8   12    9                                                       
CONECT    9    5    8   10   17                                             
CONECT   10    7   13    9   18                                             
CONECT   11   31   15   16                                                  
CONECT   12    8   31   13                                                  
CONECT   13   10   14   12                                                  
CONECT   14   13   15                                                       
CONECT   15   11   14                                                       
CONECT   16   11                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19    2                                                            
CONECT   20   21                                                            
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24    1    2   23                                                  
CONECT   25   21                                                            
CONECT   26   27                                                            
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   31                                                       
CONECT   30   27                                                            
CONECT   31   11   12   29                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0303157
HETATM    1  C1  UNL     1       7.211  -0.500   2.162  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.670   0.454   1.153  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.720   1.118   0.293  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.402   0.743   0.969  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.259   0.198   1.704  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.245  -0.435   0.789  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.109   0.304   0.415  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.153  -0.166  -0.432  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.310  -1.435  -0.948  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.408  -2.179  -0.600  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.373  -1.688   0.263  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.467  -2.479   0.588  1.00  0.00           O  
HETATM   13  O2  UNL     1       0.312  -1.902  -1.821  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.368  -1.023  -2.694  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.407   0.403  -2.266  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.335   1.236  -3.110  1.00  0.00           O  
HETATM   17  C14 UNL     1      -1.835   0.810  -2.240  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.747   1.257  -3.158  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.043   1.552  -2.807  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.470   1.400  -1.475  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.773   1.704  -1.142  1.00  0.00           O  
HETATM   22  C18 UNL     1      -3.579   0.955  -0.540  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.949   0.737   0.885  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.665  -0.554   0.936  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.828  -0.811   1.473  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.428  -2.199   1.436  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.600   0.238   2.169  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.262   0.664  -0.939  1.00  0.00           C  
HETATM   29  O5  UNL     1      -1.206   0.203  -0.152  1.00  0.00           O  
HETATM   30  C25 UNL     1      -0.010   0.603  -0.820  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.567  -0.629   3.045  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.212  -0.166   2.533  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.440  -1.495   1.672  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.510   0.365   0.086  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.208   1.962   0.830  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.269   1.499  -0.660  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.174   1.478   0.173  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.729   1.022   2.223  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.561  -0.503   2.522  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.039   1.311   0.860  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.496  -3.178  -1.029  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.172  -2.188   1.200  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.376  -1.461  -2.868  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.139  -1.116  -3.701  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.279   0.920  -3.029  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.393   1.363  -4.178  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.767   1.904  -3.530  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.200   1.656  -0.253  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.571   1.579   1.269  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.016   0.649   1.498  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.162  -1.426   0.461  1.00  0.00           H  
HETATM   52  H22 UNL     1      -7.379  -2.242   1.957  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.714  -2.910   1.937  1.00  0.00           H  
HETATM   54  H24 UNL     1      -6.556  -2.557   0.410  1.00  0.00           H  
HETATM   55  H25 UNL     1      -7.408   0.623   1.504  1.00  0.00           H  
HETATM   56  H26 UNL     1      -7.180  -0.282   2.996  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.984   1.053   2.602  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.109   1.691  -0.622  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7    7   11
CONECT    7    8   40
CONECT    8    9    9   30
CONECT    9   10   13
CONECT   10   11   11   41
CONECT   11   12
CONECT   12   42
CONECT   13   14
CONECT   14   15   43   44
CONECT   15   16   17   30
CONECT   16   45
CONECT   17   18   18   28
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   21   22
CONECT   21   48
CONECT   22   23   28   28
CONECT   23   24   49   50
CONECT   24   25   25   51
CONECT   25   26   27
CONECT   26   52   53   54
CONECT   27   55   56   57
CONECT   28   29
CONECT   29   30
CONECT   30   58
END

HMDB0303157
     RDKit          3D
2,10-Di-(gamma,gamma-dimethylallyl)-glycinol
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.2114   -0.4999    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699    0.4539    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    1.1179    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024    0.7433    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    0.1980    1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -0.4353    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    0.3040    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.1657   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.4352   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -2.1789   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -1.6879    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -2.4793    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -1.9015   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.0234   -2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    0.4031   -2.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3349    1.2365   -3.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    0.8099   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.2567   -3.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    1.5519   -2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    1.4000   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.7041   -1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    0.9548   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    0.7371    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652   -0.5545    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280   -0.8109    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -2.1986    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003    0.2377    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    0.6639   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    0.2034   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.6030   -0.8205 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5670   -0.6285    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2116   -0.1658    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -1.4950    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    0.3654    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    1.9616    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    1.4986   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739    1.4784    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    1.0225    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -0.5033    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    1.3111    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -3.1780   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -2.1880    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -1.4605   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -1.1164   -3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.9196   -3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    1.3629   -4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    1.9042   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    1.6559   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    1.5792    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    0.6490    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -1.4263    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793   -2.2423    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -2.9098    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -2.5571    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080    0.6231    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1797   -0.2819    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9842    1.0534    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    1.6912   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,10-Di-(g,g-dimethylallyl)-glycinol	Generator
2,10-Di-(γ,γ-dimethylallyl)-glycinol	Generator

Chemical Formula

C₂₅H₂₈O₅

Average Molecular Weight

408.4868

Monoisotopic Molecular Weight

408.193674006

IUPAC Name

(1S,10S)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

Traditional Name

(1S,10S)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

CAS Registry Number

Not Available

SMILES

[H][C@@]12OC3=C(C=CC(O)=C3CC=C(C)C)[C@]1(O)COC1=C2C=C(CC=C(C)C)C(O)=C1

InChI Identifier

InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18-22(12-21(16)27)29-13-25(28)19-9-10-20(26)17(8-6-15(3)4)23(19)30-24(18)25/h5-6,9-12,24,26-28H,7-8,13H2,1-4H3/t24-,25+/m0/s1

InChI Key

ZAAKSBRPXNODLV-LOSJGSFVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Pterocarpan
Isoflavanol
Isoflavan
Chromane
Benzopyran
1-benzopyran
Coumaran
Benzofuran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Lima bean (FooDB: FOOD00133)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0303157)

Biological role

phytoalexin (HMDB: HMDB0303157)

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
logP	4.4	ALOGPS
logP	5.17	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.15 m³·mol⁻¹	ChemAxon
Polarizability	46.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	203.354	32859911
AllCCS	[M+H-H2O]+	200.684	32859911
AllCCS	[M+Na]+	206.524	32859911
AllCCS	[M+NH4]+	205.818	32859911
AllCCS	[M-H]-	201.399	32859911
AllCCS	[M+Na-2H]-	201.542	32859911
AllCCS	[M+HCOO]-	201.869	32859911
DeepCCS	[M-2H]-	231.309	30932474
DeepCCS	[M+Na]+	206.782	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 10V, Positive-QTOF	splash10-0a6r-0905500000-c9587da4f7b31fd4c131	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 20V, Positive-QTOF	splash10-0pvi-2519100000-8e5ebe405849eb713983	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 40V, Positive-QTOF	splash10-0690-6900000000-f9f127c73c436a38948d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 10V, Negative-QTOF	splash10-0a4i-0000900000-2713c530135a1bf22eab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 20V, Negative-QTOF	splash10-0a4i-0146900000-eb215b40ba1128ee8005	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 40V, Negative-QTOF	splash10-0059-0952000000-c05daaca46a3e7bd2226	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 10V, Positive-QTOF	splash10-0pb9-0005900000-055193a12056776bb4fe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 20V, Positive-QTOF	splash10-0pba-0069400000-119e59235ab669e34a14	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 40V, Positive-QTOF	splash10-00l2-5159000000-d1d62dc7cda47ac9f911	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 10V, Negative-QTOF	splash10-0a4i-0000900000-4232e56e7795651b99e4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 20V, Negative-QTOF	splash10-0a4i-0003900000-872707c0a24675370966	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol 40V, Negative-QTOF	splash10-001i-3966000000-0f022add9ec37cad8ae7	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB008010

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

10341413

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol (HMDB0303157)

MOL for HMDB0303157 (2,10-Di-(gamma,gamma-dimethylallyl)-glycinol)

3D MOL for HMDB0303157 (2,10-Di-(gamma,gamma-dimethylallyl)-glycinol)

3D SDF for HMDB0303157 (2,10-Di-(gamma,gamma-dimethylallyl)-glycinol)

3D-SDF for HMDB0303157 (2,10-Di-(gamma,gamma-dimethylallyl)-glycinol)

PDB for HMDB0303157 (2,10-Di-(gamma,gamma-dimethylallyl)-glycinol)

3D PDB for HMDB0303157 (2,10-Di-(gamma,gamma-dimethylallyl)-glycinol)

SMILES for HMDB0303157 (2,10-Di-(gamma,gamma-dimethylallyl)-glycinol)

INCHI for HMDB0303157 (2,10-Di-(gamma,gamma-dimethylallyl)-glycinol)

Structure for HMDB0303157 (2,10-Di-(gamma,gamma-dimethylallyl)-glycinol)

3D Structure for HMDB0303157 (2,10-Di-(gamma,gamma-dimethylallyl)-glycinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra