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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:09 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029869

Secondary Accession Numbers

HMDB29869

Metabolite Identification

Common Name

Hemiariensin

Description

Hemiariensin belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. Based on a literature review very few articles have been published on Hemiariensin.

Structure

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


  Mrv0541 02241211322D          

 29 32  0  0  0  0            999 V2000
    1.7648   -1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -2.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098   -1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222   -0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -1.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    0.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -0.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -1.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END

HMDB0029869
     RDKit          3D
Hemiariensin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.2869    2.9188   -2.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    2.5919   -2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.7607   -2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    2.1701   -0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    1.7462    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    0.4536    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.7063   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -0.9793    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -1.8229    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -2.1362    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.5669    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840   -0.7053    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.3993   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042   -0.2931    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448   -1.0766    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0808   -1.6995    2.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    0.5736    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    1.2302   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.5638   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.7562    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.7136    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -0.3840    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574   -0.3718    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -0.6849    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -1.0126   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -1.0248   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -1.2888   -1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -1.4047   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.7549   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    2.0253   -3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    3.3311   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    3.7070   -3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    2.4811    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    1.6590    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.2078    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -1.6506   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -0.5544   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -2.2732    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -2.8079    2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    0.2728   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813   -0.4916    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4172   -1.9155    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    1.2665    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.7364   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    1.1797   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    3.1649   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -1.5404   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -1.0351    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.1521    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -0.1149    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -1.2875   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303   -0.9555   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593   -2.4801   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 13  8  1  0
 26 21  1  0
 16 11  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
M  END


  Mrv0541 02241211322D          

 29 32  0  0  0  0            999 V2000
    1.7648   -1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -2.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098   -1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222   -0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -1.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    0.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -0.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -1.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029869

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-14(24)25-11-18(7-16-3-5-20-22(9-16)29-13-27-20)17(10-23)6-15-2-4-19-21(8-15)28-12-26-19/h2-5,8-9,17-18,23H,6-7,10-13H2,1H3

> <INCHI_KEY>
ZSECDNBADLTTJC-UHFFFAOYSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.4218

> <EXACT_MASS>
400.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.98462544160418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl acetate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.942926603

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.447125945896545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032271112648493

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
103.08410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029869
     RDKit          3D
Hemiariensin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.2869    2.9188   -2.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    2.5919   -2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.7607   -2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    2.1701   -0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    1.7462    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    0.4536    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.7063   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -0.9793    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -1.8229    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -2.1362    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.5669    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840   -0.7053    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.3993   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042   -0.2931    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448   -1.0766    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0808   -1.6995    2.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    0.5736    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    1.2302   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.5638   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.7562    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.7136    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -0.3840    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574   -0.3718    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -0.6849    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -1.0126   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -1.0248   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -1.2888   -1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -1.4047   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.7549   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    2.0253   -3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    3.3311   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    3.7070   -3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    2.4811    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    1.6590    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.2078    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -1.6506   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -0.5544   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -2.2732    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -2.8079    2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    0.2728   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813   -0.4916    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4172   -1.9155    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    1.2665    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.7364   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    1.1797   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    3.1649   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -1.5404   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -1.0351    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.1521    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -0.1149    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -1.2875   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303   -0.9555   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593   -2.4801   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 13  8  1  0
 26 21  1  0
 16 11  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.294  -2.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.668  -2.961   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.065  -4.447   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.603  -4.529   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.885  -3.171   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.550  -2.401   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.550  -0.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.841  -0.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.215  -0.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.506   0.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.879  -0.584   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.959  -2.121   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.155  -3.089   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.249   1.741   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.783   2.219   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.451   1.449   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.116   2.219   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.782   1.449   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.782  -0.091   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.116  -0.861   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.451  -0.091   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.116   3.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.451   4.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.783   3.759   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.249   4.234   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.155   2.989   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.783  -0.861   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.120  -0.091   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.783  -2.401   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3   13                                                       
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    2   11   13                                                  
CONECT   13    4   12                                                       
CONECT   14   15   26                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19    7   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   27                                                       
CONECT   22   17   23                                                       
CONECT   23   22   24                                                       
CONECT   24   15   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   14   25                                                       
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0029869
HETATM    1  C1  UNL     1      -3.287   2.919  -2.650  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.941   2.592  -2.081  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.955   2.761  -2.887  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.625   2.170  -0.913  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.213   1.746   0.233  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.416   0.454   0.303  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.112  -0.706  -0.301  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.432  -0.979   0.383  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.465  -1.823   1.450  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.621  -2.136   2.142  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.806  -1.567   1.732  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.784  -0.705   0.646  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.607  -0.399  -0.042  1.00  0.00           C  
HETATM   14  O3  UNL     1      -6.104  -0.293   0.469  1.00  0.00           O  
HETATM   15  C12 UNL     1      -6.945  -1.077   1.282  1.00  0.00           C  
HETATM   16  O4  UNL     1      -6.081  -1.699   2.228  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.049   0.574   0.244  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.671   1.230  -0.938  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.289   2.564  -1.076  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.687  -0.756   0.572  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.162  -0.714   0.549  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.886  -0.384   1.669  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.257  -0.372   1.579  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.914  -0.685   0.383  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.169  -1.013  -0.729  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.792  -1.025  -0.638  1.00  0.00           C  
HETATM   27  O6  UNL     1       5.991  -1.289  -1.807  1.00  0.00           O  
HETATM   28  C22 UNL     1       7.297  -1.405  -1.257  1.00  0.00           C  
HETATM   29  O7  UNL     1       7.241  -0.755  -0.000  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.766   2.025  -3.096  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.990   3.331  -1.911  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.143   3.707  -3.413  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.582   2.481   0.865  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.125   1.659   0.934  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.597   0.208   1.476  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.553  -1.651  -0.223  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.299  -0.554  -1.398  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.538  -2.273   1.776  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.620  -2.808   2.984  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.612   0.273  -0.885  1.00  0.00           H  
HETATM   41  H12 UNL     1      -7.681  -0.492   1.854  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.417  -1.915   0.708  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.311   1.266   1.125  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.434   0.736  -1.902  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.780   1.180  -0.804  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.773   3.165  -0.470  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.374  -1.540  -0.124  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.363  -1.035   1.592  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.331  -0.152   2.561  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.839  -0.115   2.450  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.218  -1.288  -1.531  1.00  0.00           H  
HETATM   52  H23 UNL     1       8.030  -0.955  -1.941  1.00  0.00           H  
HETATM   53  H24 UNL     1       7.459  -2.480  -1.063  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   34
CONECT    6    7   17   35
CONECT    7    8   36   37
CONECT    8    9    9   13
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   12   16
CONECT   12   13   13   14
CONECT   13   40
CONECT   14   15
CONECT   15   16   41   42
CONECT   17   18   20   43
CONECT   18   19   44   45
CONECT   19   46
CONECT   20   21   47   48
CONECT   21   22   22   26
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   29
CONECT   25   26   26   27
CONECT   26   51
CONECT   27   28
CONECT   28   29   52   53
END

HMDB0029869
     RDKit          3D
Hemiariensin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.2869    2.9188   -2.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    2.5919   -2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.7607   -2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    2.1701   -0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    1.7462    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    0.4536    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.7063   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -0.9793    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -1.8229    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -2.1362    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.5669    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840   -0.7053    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.3993   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042   -0.2931    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448   -1.0766    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0808   -1.6995    2.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    0.5736    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    1.2302   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.5638   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.7562    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.7136    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -0.3840    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574   -0.3718    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -0.6849    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -1.0126   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -1.0248   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -1.2888   -1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -1.4047   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.7549   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    2.0253   -3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    3.3311   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    3.7070   -3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    2.4811    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    1.6590    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.2078    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -1.6506   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -0.5544   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -2.2732    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -2.8079    2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    0.2728   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813   -0.4916    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4172   -1.9155    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    1.2665    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.7364   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    1.1797   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    3.1649   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -1.5404   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -1.0351    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.1521    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -0.1149    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -1.2875   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303   -0.9555   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593   -2.4801   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 13  8  1  0
 26 21  1  0
 16 11  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutyl acetic acid	HMDB

Chemical Formula

C₂₂H₂₄O₇

Average Molecular Weight

400.4218

Monoisotopic Molecular Weight

400.152203122

IUPAC Name

2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl acetate

Traditional Name

2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl acetate

CAS Registry Number

112448-60-9

SMILES

CC(=O)OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C22H24O7/c1-14(24)25-11-18(7-16-3-5-20-22(9-16)29-13-27-20)17(10-23)6-15-2-4-19-21(8-15)28-12-26-19/h2-5,8-9,17-18,23H,6-7,10-13H2,1H3

InChI Key

ZSECDNBADLTTJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Benzodioxole
Benzenoid
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029869)

Cellular substructure

Membrane (HMDB: HMDB0029869)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029869)

Source

Endogenous

Endogenous (HMDB: HMDB0029869)

Plant

Plant (HMDB: HMDB0029869)

Exogenous

Food

Food (HMDB: HMDB0029869)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.85 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.94	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.45	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	103.08 m³·mol⁻¹	ChemAxon
Polarizability	41.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.871	31661259
DarkChem	[M-H]-	194.919	31661259
DeepCCS	[M+H]+	190.196	30932474
DeepCCS	[M-H]-	187.838	30932474
DeepCCS	[M-2H]-	221.853	30932474
DeepCCS	[M+Na]+	197.08	30932474
AllCCS	[M+H]+	195.4	32859911
AllCCS	[M+H-H2O]+	192.6	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.7	32859911
AllCCS	[M-H]-	198.3	32859911
AllCCS	[M+Na-2H]-	198.6	32859911
AllCCS	[M+HCOO]-	199.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hemiariensin	CC(=O)OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1	4190.6	Standard polar	33892256
Hemiariensin	CC(=O)OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1	3025.5	Standard non polar	33892256
Hemiariensin	CC(=O)OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1	3179.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hemiariensin,1TMS,isomer #1	CC(=O)OCC(CC1=CC=C2OCOC2=C1)C(CO[Si](C)(C)C)CC1=CC=C2OCOC2=C1	3114.1	Semi standard non polar	33892256
Hemiariensin,1TBDMS,isomer #1	CC(=O)OCC(CC1=CC=C2OCOC2=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C2OCOC2=C1	3386.2	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 - Hemiariensin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3916000000-f8aaf69806e04f5fb2b8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hemiariensin GC-MS (1 TMS) - 70eV, Positive	splash10-0f79-9635300000-42fcbf439ba39f903da8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hemiariensin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hemiariensin 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 - Hemiariensin 10V, Positive-QTOF	splash10-0ul3-0019300000-7f378012b02db025e83b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hemiariensin 20V, Positive-QTOF	splash10-03ml-2879000000-f3a4084d42370a207701	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hemiariensin 40V, Positive-QTOF	splash10-07vm-0197000000-1b96ee2252e25856a6e8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hemiariensin 10V, Negative-QTOF	splash10-0002-2009000000-69bdd2ed73f7c8e4b1ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hemiariensin 20V, Negative-QTOF	splash10-0a4i-7109000000-c96f008712e872c937fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hemiariensin 40V, Negative-QTOF	splash10-0a4i-9202000000-b2ec3bd860431eb061ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hemiariensin 10V, Negative-QTOF	splash10-0a4s-0009000000-f06b34857ffc8b04c58e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hemiariensin 20V, Negative-QTOF	splash10-0a4i-9002000000-496f390171c40c3d5db6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hemiariensin 40V, Negative-QTOF	splash10-0a4m-9311000000-fcfe91d75eaea9528dc4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hemiariensin 10V, Positive-QTOF	splash10-0h2f-0019100000-b06ea6aa3dbc592725b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hemiariensin 20V, Positive-QTOF	splash10-03k9-0009000000-7d706f62874acfc8a937	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hemiariensin 40V, Positive-QTOF	splash10-03kc-1339000000-823bdd7cebb36944e3a7	2021-09-24	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

FDB001098

KNApSAcK ID

C00056481

Chemspider ID

35013095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13939341

PDB ID

Not Available

ChEBI ID

172639

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811871

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 Hemiariensin (HMDB0029869)

MOL for HMDB0029869 (Hemiariensin)

3D MOL for HMDB0029869 (Hemiariensin)

3D SDF for HMDB0029869 (Hemiariensin)

3D-SDF for HMDB0029869 (Hemiariensin)

PDB for HMDB0029869 (Hemiariensin)

3D PDB for HMDB0029869 (Hemiariensin)

SMILES for HMDB0029869 (Hemiariensin)

INCHI for HMDB0029869 (Hemiariensin)

Structure for HMDB0029869 (Hemiariensin)

3D Structure for HMDB0029869 (Hemiariensin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra