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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:36:14 UTC

Update Date

2022-03-07 02:54:56 UTC

HMDB ID

HMDB0036462

Secondary Accession Numbers

HMDB36462

Metabolite Identification

Common Name

Virolongin B

Description

Virolongin B belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Virolongin B has been detected, but not quantified in, herbs and spices. This could make virolongin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Virolongin B.

Structure

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


  Mrv0541 05061309092D          

 29 30  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  9  8  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27  6  1  0  0  0  0
 27 21  1  0  0  0  0
 28  7  1  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
M  END

HMDB0036462
     RDKit          3D
Virolongin B
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.9008   -0.9941    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    0.0438    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    0.1814   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762    0.2144   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -0.9319   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.8974   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -2.0601   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -3.2842   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    0.3133   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    0.3387   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.3731   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.6327    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -0.8440    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -0.5545    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    0.0211    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    0.2953    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    0.8749    2.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    1.1814    3.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558   -0.0319    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170    0.2301   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5633   -0.7315    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -0.6101   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898   -0.9144   -2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -1.5038   -3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -0.8538   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.4547   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    2.6657    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    3.9036    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245    1.4178   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -1.7873    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315   -1.0944    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592    0.7915    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    1.0859   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866   -0.7484   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -1.8654   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -3.1475   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -4.1378   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -3.4878    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    0.4886   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    1.7965    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.5428    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.5193    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -1.6914   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.0684    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.2723    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    0.3034    4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850    1.8566    4.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    1.8304    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3410   -0.9036   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0727   -1.7310    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0926   -0.5030    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687   -1.9078   -4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664   -0.6940   -3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052   -2.2873   -2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -1.3008   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    3.8002    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    4.6740    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    4.1361   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    2.3279   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29  4  1  0
 25 14  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
M  END


  Mrv0541 05061309092D          

 29 30  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  9  8  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27  6  1  0  0  0  0
 27 21  1  0  0  0  0
 28  7  1  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036462

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3

> <INCHI_KEY>
ZOPUPXKPXCSWAE-UHFFFAOYSA-N

> <FORMULA>
C23H30O6

> <MOLECULAR_WEIGHT>
402.4807

> <EXACT_MASS>
402.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.83389580209585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.555498302

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.148643958171649

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
112.9109

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036462
     RDKit          3D
Virolongin B
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.9008   -0.9941    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    0.0438    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    0.1814   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762    0.2144   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -0.9319   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.8974   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -2.0601   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -3.2842   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    0.3133   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    0.3387   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.3731   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.6327    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -0.8440    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -0.5545    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    0.0211    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    0.2953    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    0.8749    2.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    1.1814    3.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558   -0.0319    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170    0.2301   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5633   -0.7315    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -0.6101   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898   -0.9144   -2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -1.5038   -3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -0.8538   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.4547   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    2.6657    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    3.9036    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245    1.4178   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -1.7873    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315   -1.0944    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592    0.7915    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    1.0859   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866   -0.7484   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -1.8654   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -3.1475   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -4.1378   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -3.4878    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    0.4886   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    1.7965    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.5428    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.5193    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -1.6914   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.0684    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.2723    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    0.3034    4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850    1.8566    4.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    1.8304    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3410   -0.9036   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0727   -1.7310    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0926   -0.5030    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687   -1.9078   -4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664   -0.6940   -3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052   -2.2873   -2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -1.3008   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    3.8002    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    4.6740    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    4.1361   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    2.3279   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29  4  1  0
 25 14  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   15                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8    1    9                                                       
CONECT    9    8   16                                                       
CONECT   10   15   17                                                       
CONECT   11   16   20                                                       
CONECT   12   16   21                                                       
CONECT   13   17   18                                                       
CONECT   14   17   19                                                       
CONECT   15    2   10   29                                                  
CONECT   16    9   11   12                                                  
CONECT   17   10   13   14                                                  
CONECT   18   13   22   24                                                  
CONECT   19   14   22   25                                                  
CONECT   20   11   23   26                                                  
CONECT   21   12   23   27                                                  
CONECT   22   18   19   28                                                  
CONECT   23   20   21   29                                                  
CONECT   24    3   18                                                       
CONECT   25    4   19                                                       
CONECT   26    5   20                                                       
CONECT   27    6   21                                                       
CONECT   28    7   22                                                       
CONECT   29   15   23                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0036462
HETATM    1  C1  UNL     1       7.901  -0.994   1.082  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.145   0.044   0.794  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.555   0.181  -0.550  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.076   0.214  -0.432  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.313  -0.932  -0.483  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.947  -0.897  -0.374  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.178  -2.060  -0.426  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.865  -3.284  -0.596  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.243   0.313  -0.204  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.952   0.339  -0.102  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.330   0.373  -0.101  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.858   1.633   0.600  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.090  -0.844   0.414  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.541  -0.554   0.310  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.277   0.021   1.332  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.611   0.295   1.256  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.324   0.875   2.301  1.00  0.00           O  
HETATM   18  C15 UNL     1      -4.607   1.181   3.481  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.256  -0.032   0.065  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.617   0.230  -0.057  1.00  0.00           O  
HETATM   21  C17 UNL     1      -7.563  -0.732   0.315  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.594  -0.610  -1.006  1.00  0.00           C  
HETATM   23  O5  UNL     1      -5.290  -0.914  -2.167  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.637  -1.504  -3.271  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.251  -0.854  -0.847  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.057   1.455  -0.157  1.00  0.00           C  
HETATM   27  O6  UNL     1       2.390   2.666   0.010  1.00  0.00           O  
HETATM   28  C22 UNL     1       3.062   3.904   0.077  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.425   1.418  -0.267  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.131  -1.787   0.376  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.332  -1.094   2.064  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.959   0.791   1.543  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.930   1.086  -1.078  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.787  -0.748  -1.121  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.862  -1.865  -0.615  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.519  -3.148  -1.497  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.185  -4.138  -0.729  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.521  -3.488   0.287  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.741   0.489  -1.165  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.935   1.797   0.311  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.821   1.543   1.686  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.334   2.519   0.193  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.848  -1.691  -0.222  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.853  -1.068   1.462  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.773   0.272   2.253  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.310   0.303   4.054  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.285   1.857   4.076  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.755   1.830   3.171  1.00  0.00           H  
HETATM   49  H20 UNL     1      -8.341  -0.904  -0.450  1.00  0.00           H  
HETATM   50  H21 UNL     1      -7.073  -1.731   0.474  1.00  0.00           H  
HETATM   51  H22 UNL     1      -8.093  -0.503   1.261  1.00  0.00           H  
HETATM   52  H23 UNL     1      -5.369  -1.908  -4.014  1.00  0.00           H  
HETATM   53  H24 UNL     1      -4.066  -0.694  -3.772  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.905  -2.287  -2.973  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.705  -1.301  -1.656  1.00  0.00           H  
HETATM   56  H27 UNL     1       3.804   3.800   0.916  1.00  0.00           H  
HETATM   57  H28 UNL     1       2.319   4.674   0.336  1.00  0.00           H  
HETATM   58  H29 UNL     1       3.561   4.136  -0.877  1.00  0.00           H  
HETATM   59  H30 UNL     1       5.032   2.328  -0.227  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5    5   29
CONECT    5    6   35
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   36   37   38
CONECT    9   10   26
CONECT   10   11
CONECT   11   12   13   39
CONECT   12   40   41   42
CONECT   13   14   43   44
CONECT   14   15   15   25
CONECT   15   16   45
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   46   47   48
CONECT   19   20   22
CONECT   20   21
CONECT   21   49   50   51
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   52   53   54
CONECT   25   55
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   56   57   58
CONECT   29   59
END

HMDB0036462
     RDKit          3D
Virolongin B
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.9008   -0.9941    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    0.0438    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    0.1814   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762    0.2144   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -0.9319   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.8974   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -2.0601   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -3.2842   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    0.3133   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    0.3387   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.3731   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.6327    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -0.8440    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -0.5545    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    0.0211    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    0.2953    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    0.8749    2.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    1.1814    3.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558   -0.0319    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170    0.2301   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5633   -0.7315    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -0.6101   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898   -0.9144   -2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -1.5038   -3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -0.8538   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.4547   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    2.6657    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    3.9036    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245    1.4178   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -1.7873    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315   -1.0944    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592    0.7915    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    1.0859   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866   -0.7484   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -1.8654   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -3.1475   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -4.1378   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -3.4878    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    0.4886   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    1.7965    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.5428    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.5193    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -1.6914   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.0684    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.2723    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    0.3034    4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850    1.8566    4.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    1.8304    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3410   -0.9036   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0727   -1.7310    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0926   -0.5030    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687   -1.9078   -4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664   -0.6940   -3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052   -2.2873   -2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -1.3008   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    3.8002    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    4.6740    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    4.1361   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    2.3279   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29  4  1  0
 25 14  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-O-Dilignol	HMDB

Chemical Formula

C₂₃H₃₀O₆

Average Molecular Weight

402.4807

Monoisotopic Molecular Weight

402.204238692

IUPAC Name

5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene

Traditional Name

5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene

CAS Registry Number

124151-41-3

SMILES

COC1=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3

InChI Key

ZOPUPXKPXCSWAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Phenylpropane
Phenoxy compound
Phenol ether
Anisole
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036462)
Cell membrane (HMDB: HMDB0036462)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036462)

Source

Exogenous

Exogenous (HMDB: HMDB0036462)

Food

Food (HMDB: HMDB0036462)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0036462)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036462)

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	0.00083 g/L	ALOGPS
logP	4.73	ALOGPS
logP	4.56	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	112.91 m³·mol⁻¹	ChemAxon
Polarizability	43.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.972	31661259
DarkChem	[M-H]-	195.36	31661259
DeepCCS	[M+H]+	194.41	30932474
DeepCCS	[M-H]-	192.052	30932474
DeepCCS	[M-2H]-	226.38	30932474
DeepCCS	[M+Na]+	201.85	30932474
AllCCS	[M+H]+	201.1	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	204.1	32859911
AllCCS	[M-H]-	204.8	32859911
AllCCS	[M+Na-2H]-	205.2	32859911
AllCCS	[M+HCOO]-	205.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.86 minutes	32390414
Predicted by Siyang on May 30, 2022	17.7841 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2808.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	384.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	239.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	203.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	776.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	878.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1646.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	645.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1639.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	564.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	271.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	572.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Virolongin B	COC1=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=CC(OC)=C1OC	3908.8	Standard polar	33892256
Virolongin B	COC1=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=CC(OC)=C1OC	2838.9	Standard non polar	33892256
Virolongin B	COC1=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=CC(OC)=C1OC	2784.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Virolongin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-0913000000-324a20913640bbed2cb8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virolongin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 10V, Positive-QTOF	splash10-0udi-0132900000-3c371b76cdb9645a2c3d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 20V, Positive-QTOF	splash10-0a4i-1691100000-798b467aaab29d04ff03	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 40V, Positive-QTOF	splash10-056r-2940000000-43925d8c5504bfdd2c02	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 10V, Negative-QTOF	splash10-0udi-0210900000-d19635974935135fab87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 20V, Negative-QTOF	splash10-0kbo-0966400000-a708aaf39661c6ecac50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 40V, Negative-QTOF	splash10-0a70-0930000000-f6caea7bfcf04552f5ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 10V, Negative-QTOF	splash10-0udi-0001900000-25d8e07d6831752cecd1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 20V, Negative-QTOF	splash10-08i3-0923000000-79d96080d8e183307927	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 40V, Negative-QTOF	splash10-08fr-4679000000-06466062e2e5c84c7cde	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 10V, Positive-QTOF	splash10-0udi-0021900000-c1e53cb9b71e4db62e4c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 20V, Positive-QTOF	splash10-0r00-0392100000-e0fbb15ede463fe8b367	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virolongin B 40V, Positive-QTOF	splash10-0536-1934000000-75f861f931ca85f3ff02	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB015355

KNApSAcK ID

C00056708

Chemspider ID

135650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

153910

PDB ID

Not Available

ChEBI ID

175219

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 Virolongin B (HMDB0036462)

MOL for HMDB0036462 (Virolongin B)

3D MOL for HMDB0036462 (Virolongin B)

3D SDF for HMDB0036462 (Virolongin B)

3D-SDF for HMDB0036462 (Virolongin B)

PDB for HMDB0036462 (Virolongin B)

3D PDB for HMDB0036462 (Virolongin B)

SMILES for HMDB0036462 (Virolongin B)

INCHI for HMDB0036462 (Virolongin B)

Structure for HMDB0036462 (Virolongin B)

3D Structure for HMDB0036462 (Virolongin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra