Hmdb loader

Showing metabocard for Volemolide (HMDB0041001)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:38:00 UTC
Update Date2022-03-07 02:56:50 UTC
HMDB IDHMDB0041001
Secondary Accession Numbers
  • HMDB41001
Metabolite Identification
Common NameVolemolide
DescriptionVolemolide belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Volemolide.
Structure
Data?1563863613
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041001 (Volemolide)


  Mrv0541 05061312182D          

 25 27  0  0  0  0            999 V2000
    8.0491   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061    0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084    0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24  6  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041001 (Volemolide)

HMDB0041001
     RDKit          3D
Volemolide
 59 61  0  0  0  0  0  0  0  0999 V2000
    4.2894    2.3272   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    1.7397   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722    0.3630   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -0.0557   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.3569   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -0.3111    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.7717    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    0.2809    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.2651    2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.0564    2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.1261    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -0.5031    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -1.9596    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.2657    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    0.5364    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    0.7226   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.0877   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    0.2864   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990    1.1274    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053    0.3777   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.1964    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -0.9716    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.0125   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -1.6369   -0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.2029   -1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    2.1823   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.4236   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    1.9307   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -1.1719   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    0.4190   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.1858   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    1.4753   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -2.2999    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -2.2492   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.9548    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.3704    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    0.3019    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -1.3239    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.7110    3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.0051    3.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    1.2261    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.0018    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -2.1585    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -2.6254    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -2.2754    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.7881   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    1.0832    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    1.7840   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.1696   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -1.1773   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    0.2197   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.7646   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894    0.6810    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    2.1796    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126    1.0445    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161   -0.5754   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8631    0.5747   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    1.2498   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -1.4897    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21  3  1  0
 25  3  1  0
 11  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
M  END
Download

3D SDF for HMDB0041001 (Volemolide)


  Mrv0541 05061312182D          

 25 27  0  0  0  0            999 V2000
    8.0491   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061    0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084    0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24  6  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041001

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12CCC3(C)C(CCC3C1=CC(=O)O2)C(C)\C=C\C(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O3/c1-14(2)15(3)7-8-16(4)17-9-10-18-19-13-20(23)25-22(19,24-6)12-11-21(17,18)5/h7-8,13-18H,9-12H2,1-6H3/b8-7+

> <INCHI_KEY>
FCFUSYHGZLEMJM-BQYQJAHWSA-N

> <FORMULA>
C22H34O3

> <MOLECULAR_WEIGHT>
346.5036

> <EXACT_MASS>
346.250794954

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.55563387363157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3E)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-2H,3aH,4H,5H,5aH,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
5.788584166999999

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.452622939081095

> <JCHEM_PKA_STRONGEST_BASIC>
-4.340355692655718

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
102.28699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3E)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4H,5H,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041001 (Volemolide)

HMDB0041001
     RDKit          3D
Volemolide
 59 61  0  0  0  0  0  0  0  0999 V2000
    4.2894    2.3272   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    1.7397   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722    0.3630   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -0.0557   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.3569   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -0.3111    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.7717    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    0.2809    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.2651    2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.0564    2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.1261    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -0.5031    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -1.9596    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.2657    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    0.5364    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    0.7226   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.0877   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    0.2864   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990    1.1274    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053    0.3777   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.1964    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -0.9716    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.0125   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -1.6369   -0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.2029   -1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    2.1823   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.4236   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    1.9307   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -1.1719   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    0.4190   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.1858   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    1.4753   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -2.2999    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -2.2492   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.9548    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.3704    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    0.3019    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -1.3239    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.7110    3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.0051    3.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    1.2261    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.0018    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -2.1585    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -2.6254    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -2.2754    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.7881   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    1.0832    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    1.7840   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.1696   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -1.1773   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    0.2197   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.7646   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894    0.6810    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    2.1796    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126    1.0445    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161   -0.5754   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8631    0.5747   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    1.2498   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -1.4897    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21  3  1  0
 25  3  1  0
 11  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
M  END
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PDB for HMDB0041001 (Volemolide)

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      15.025  -1.763   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.416  -2.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.385   1.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.671   4.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.245   3.213   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.823   3.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.776   0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.455   2.201   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.007   0.115   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.601  -0.511   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.570   3.300   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.030   3.300   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.000  -0.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.560  -1.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.240   0.219   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.991   2.677   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.846   1.647   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.570   0.633   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.030   0.633   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.593   0.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.340   1.967   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.260   1.967   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.259  -0.655   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.355   3.213   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.754   1.647   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   21                                                            
CONECT    6   24                                                            
CONECT    7    8   15                                                       
CONECT    8    7   16                                                       
CONECT    9   10   17                                                       
CONECT   10    9   18                                                       
CONECT   11   12   21                                                       
CONECT   12   11   22                                                       
CONECT   13   19   20                                                       
CONECT   14    1    2   15                                                  
CONECT   15    3    7   14                                                  
CONECT   16    4    8   17                                                  
CONECT   17    9   16   21                                                  
CONECT   18   10   19   21                                                  
CONECT   19   13   18   22                                                  
CONECT   20   13   23   25                                                  
CONECT   21    5   11   17   18                                             
CONECT   22   12   19   24   25                                             
CONECT   23   20                                                            
CONECT   24    6   22                                                       
CONECT   25   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END
Download

3D PDB for HMDB0041001 (Volemolide)

COMPND    HMDB0041001
HETATM    1  C1  UNL     1       4.289   2.327  -1.910  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.060   1.740  -0.686  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.872   0.363  -0.781  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.639  -0.056  -1.499  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.384   0.357  -0.710  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.378  -0.311   0.616  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.609  -1.772   0.521  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.605   0.281   1.354  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.408  -0.265   2.718  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.934   0.056   2.944  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.309   0.126   1.543  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.999  -0.503   1.554  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.097  -1.960   1.852  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.780  -0.266   0.297  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.807   0.536   0.219  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.534   0.723  -1.063  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.924  -0.088  -2.174  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.972   0.286  -0.809  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.599   1.127   0.282  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.805   0.378  -2.064  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.808  -0.196   0.648  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.848  -0.972   0.820  1.00  0.00           C  
HETATM   23  C22 UNL     1       5.642  -1.013  -0.385  1.00  0.00           C  
HETATM   24  O2  UNL     1       6.706  -1.637  -0.606  1.00  0.00           O  
HETATM   25  O3  UNL     1       5.016  -0.203  -1.342  1.00  0.00           O  
HETATM   26  H1  UNL     1       3.440   2.182  -2.584  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.475   3.424  -1.703  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.232   1.931  -2.388  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.639  -1.172  -1.577  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.571   0.419  -2.481  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.550   0.186  -1.374  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.462   1.475  -0.570  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.427  -2.300   1.477  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.058  -2.249  -0.342  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.679  -1.955   0.291  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.584   1.370   1.347  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.033   0.302   3.468  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.636  -1.324   2.829  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.465  -0.711   3.570  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.891   1.005   3.477  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.165   1.226   1.359  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.618  -0.002   2.363  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.191  -2.158   2.084  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.895  -2.625   0.991  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.577  -2.275   2.785  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.488  -0.788  -0.612  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.153   1.083   1.081  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.490   1.784  -1.376  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.488   0.170  -3.110  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.943  -1.177  -1.987  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.892   0.220  -2.339  1.00  0.00           H  
HETATM   52  H27 UNL     1      -5.016  -0.765  -0.459  1.00  0.00           H  
HETATM   53  H28 UNL     1      -5.389   0.681   1.281  1.00  0.00           H  
HETATM   54  H29 UNL     1      -5.284   2.180   0.199  1.00  0.00           H  
HETATM   55  H30 UNL     1      -6.713   1.045   0.140  1.00  0.00           H  
HETATM   56  H31 UNL     1      -5.816  -0.575  -2.634  1.00  0.00           H  
HETATM   57  H32 UNL     1      -6.863   0.575  -1.730  1.00  0.00           H  
HETATM   58  H33 UNL     1      -5.533   1.250  -2.692  1.00  0.00           H  
HETATM   59  H34 UNL     1       5.052  -1.490   1.742  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4   21   25
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    8   11
CONECT    7   33   34   35
CONECT    8    9   21   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41
CONECT   12   13   14   42
CONECT   13   43   44   45
CONECT   14   15   15   46
CONECT   15   16   47
CONECT   16   17   18   48
CONECT   17   49   50   51
CONECT   18   19   20   52
CONECT   19   53   54   55
CONECT   20   56   57   58
CONECT   21   22   22
CONECT   22   23   59
CONECT   23   24   24   25
END
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SMILES for HMDB0041001 (Volemolide)

COC12CCC3(C)C(CCC3C1=CC(=O)O2)C(C)\C=C\C(C)C(C)C
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INCHI for HMDB0041001 (Volemolide)

InChI=1S/C22H34O3/c1-14(2)15(3)7-8-16(4)17-9-10-18-19-13-20(23)25-22(19,24-6)12-11-21(17,18)5/h7-8,13-18H,9-12H2,1-6H3/b8-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
17R-MethylincisterolHMDB
Chemical FormulaC22H34O3
Average Molecular Weight346.5036
Monoisotopic Molecular Weight346.250794954
IUPAC Name6-[(3E)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-2H,3aH,4H,5H,5aH,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one
Traditional Name6-[(3E)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4H,5H,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one
CAS Registry Number125974-96-1
SMILES
COC12CCC3(C)C(CCC3C1=CC(=O)O2)C(C)\C=C\C(C)C(C)C
InChI Identifier
InChI=1S/C22H34O3/c1-14(2)15(3)7-8-16(4)17-9-10-18-19-13-20(23)25-22(19,24-6)12-11-21(17,18)5/h7-8,13-18H,9-12H2,1-6H3/b8-7+
InChI KeyFCFUSYHGZLEMJM-BQYQJAHWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Sesquiterpenoid
  • Ketal
  • 2-furanone
  • Dihydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Lactone
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point61 - 62 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0073 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0002 g/LALOGPS
logP5.5ALOGPS
logP5.79ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)17.45ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity102.29 m³·mol⁻¹ChemAxon
Polarizability40.56 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+184.70531661259
DarkChem[M-H]-183.73531661259
DeepCCS[M-2H]-219.99930932474
DeepCCS[M+Na]+195.22730932474
AllCCS[M+H]+187.332859911
AllCCS[M+H-H2O]+184.532859911
AllCCS[M+NH4]+189.932859911
AllCCS[M+Na]+190.632859911
AllCCS[M-H]-194.332859911
AllCCS[M+Na-2H]-195.232859911
AllCCS[M+HCOO]-196.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
VolemolideCOC12CCC3(C)C(CCC3C1=CC(=O)O2)C(C)\C=C\C(C)C(C)C3442.8Standard polar33892256
VolemolideCOC12CCC3(C)C(CCC3C1=CC(=O)O2)C(C)\C=C\C(C)C(C)C2434.0Standard non polar33892256
VolemolideCOC12CCC3(C)C(CCC3C1=CC(=O)O2)C(C)\C=C\C(C)C(C)C2574.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Volemolide GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-6379000000-aef756745a74a25acf0b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Volemolide 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 - Volemolide 10V, Positive-QTOFsplash10-0002-3039000000-e03d74d0197b4a47cafd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Volemolide 20V, Positive-QTOFsplash10-001i-9043000000-3192052f07a8e1413bda2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Volemolide 40V, Positive-QTOFsplash10-001i-9501000000-43fd4273a96b18015fc32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Volemolide 10V, Negative-QTOFsplash10-0002-0009000000-50ebda94bcbd8d3cb9fd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Volemolide 20V, Negative-QTOFsplash10-0002-0009000000-6afc1773e7cc5334adf82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Volemolide 40V, Negative-QTOFsplash10-00dv-4091000000-7c18d1893cc18edead292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Volemolide 10V, Positive-QTOFsplash10-0002-0049000000-5f420644c086d022b1b62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Volemolide 20V, Positive-QTOFsplash10-05o9-9451000000-7f271cdc97f0b2ff0c3d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Volemolide 40V, Positive-QTOFsplash10-001l-9220000000-5216e9c8bbe19bc7de0d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Volemolide 10V, Negative-QTOFsplash10-0002-0009000000-2c896c0e1ded8ee379552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Volemolide 20V, Negative-QTOFsplash10-03di-0019000000-3b13aaaa3b5ce5582bbe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Volemolide 40V, Negative-QTOFsplash10-01ow-1196000000-72f6031b73a46b54ca762021-09-24Wishart 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 IDFDB020861
KNApSAcK IDC00056757
Chemspider ID35015073
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14584690
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1888611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.