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Showing metabocard for Virolongin B (HMDB0036462)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:36:14 UTC
Update Date2022-03-07 02:54:56 UTC
HMDB IDHMDB0036462
Secondary Accession Numbers
  • HMDB36462
Metabolite Identification
Common NameVirolongin B
DescriptionVirolongin 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
Data?1563862879
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036462 (Virolongin B)


  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
Download

3D MOL for HMDB0036462 (Virolongin B)

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
Download

3D SDF for HMDB0036462 (Virolongin B)


  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

$$$$
Download

3D-SDF for HMDB0036462 (Virolongin B)

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
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PDB for HMDB0036462 (Virolongin B)

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
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3D PDB for HMDB0036462 (Virolongin B)

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
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SMILES for HMDB0036462 (Virolongin B)

COC1=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=CC(OC)=C1OC
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INCHI for HMDB0036462 (Virolongin B)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b-O-DilignolHMDB
Chemical FormulaC23H30O6
Average Molecular Weight402.4807
Monoisotopic Molecular Weight402.204238692
IUPAC Name5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene
Traditional Name5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene
CAS Registry Number124151-41-3
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 KeyZOPUPXKPXCSWAE-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00083 g/LALOGPS
logP4.73ALOGPS
logP4.56ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.38 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity112.91 m³·mol⁻¹ChemAxon
Polarizability43.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+194.97231661259
DarkChem[M-H]-195.3631661259
DeepCCS[M+H]+194.4130932474
DeepCCS[M-H]-192.05230932474
DeepCCS[M-2H]-226.3830932474
DeepCCS[M+Na]+201.8530932474
AllCCS[M+H]+201.132859911
AllCCS[M+H-H2O]+198.532859911
AllCCS[M+NH4]+203.432859911
AllCCS[M+Na]+204.132859911
AllCCS[M-H]-204.832859911
AllCCS[M+Na-2H]-205.232859911
AllCCS[M+HCOO]-205.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Virolongin BCOC1=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=CC(OC)=C1OC3908.8Standard polar33892256
Virolongin BCOC1=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=CC(OC)=C1OC2838.9Standard non polar33892256
Virolongin BCOC1=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=CC(OC)=C1OC2784.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Virolongin B GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-0913000000-324a20913640bbed2cb82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Virolongin B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 10V, Positive-QTOFsplash10-0udi-0132900000-3c371b76cdb9645a2c3d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 20V, Positive-QTOFsplash10-0a4i-1691100000-798b467aaab29d04ff032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 40V, Positive-QTOFsplash10-056r-2940000000-43925d8c5504bfdd2c022016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 10V, Negative-QTOFsplash10-0udi-0210900000-d19635974935135fab872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 20V, Negative-QTOFsplash10-0kbo-0966400000-a708aaf39661c6ecac502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 40V, Negative-QTOFsplash10-0a70-0930000000-f6caea7bfcf04552f5ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 10V, Negative-QTOFsplash10-0udi-0001900000-25d8e07d6831752cecd12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 20V, Negative-QTOFsplash10-08i3-0923000000-79d96080d8e1833079272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 40V, Negative-QTOFsplash10-08fr-4679000000-06466062e2e5c84c7cde2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 10V, Positive-QTOFsplash10-0udi-0021900000-c1e53cb9b71e4db62e4c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 20V, Positive-QTOFsplash10-0r00-0392100000-e0fbb15ede463fe8b3672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Virolongin B 40V, Positive-QTOFsplash10-0536-1934000000-75f861f931ca85f3ff022021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015355
KNApSAcK IDC00056708
Chemspider ID135650
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound153910
PDB IDNot Available
ChEBI ID175219
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .