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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:30:47 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039145

Secondary Accession Numbers

HMDB39145

Metabolite Identification

Common Name

Diasarone 2

Description

Diasarone 2 belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Diasarone 2 has been detected, but not quantified in, herbs and spices and root vegetables. This could make diasarone 2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Diasarone 2.

Structure

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


  Mrv0541 02241218542D          

 30 32  0  0  0  0            999 V2000
   -0.5767    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -2.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0039145
     RDKit          3D
Diasarone 2
 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.9908   -2.7543   -3.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -1.5216   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -1.6294   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.3600   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.1571   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -0.5343   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    0.0150    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    1.3580    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    2.0584    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    3.2677    1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    3.8230    1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.5199    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.1850    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    1.9630    1.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    0.2946   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -0.4795   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -0.2903   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    0.6165   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    0.9005   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    1.8359   -1.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    2.5067   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.2575    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    0.5575    1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427   -0.0979    2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -0.6403    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -0.9085    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.8075    1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -2.4754    2.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -1.8705   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -2.6373   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -3.5628   -2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -2.6340   -4.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.1764   -3.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -0.5878   -3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -1.3822   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -2.3955   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958    0.0366    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419   -0.6138   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508    1.0514   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    1.8047    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    3.1067    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    4.8335    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    3.9306    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    2.0029    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.0387    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.8014    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -0.1550   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.1649   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    1.8600   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    2.9526   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    3.3621   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.0147    3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068    0.4309    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -1.1523    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -1.1459    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -2.9642    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -3.2665    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -1.7167    3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -2.4154    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.4067   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -3.7471   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -2.3787   -2.8305 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  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 29  3  1  0
 15  4  1  0
 26 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 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
 30 60  1  0
 30 61  1  0
 30 62  1  0
M  END


  Mrv0541 02241218542D          

 30 32  0  0  0  0            999 V2000
   -0.5767    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -2.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039145

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1C(C)C(C2=C(OC)C(OC)=CC(OC)=C12)C1=C(OC)C=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-9-14-13(2)21(15-10-17(26-4)18(27-5)11-16(15)25-3)23-22(14)19(28-6)12-20(29-7)24(23)30-8/h10-14,21H,9H2,1-8H3

> <INCHI_KEY>
ZPOQFZFDKXZAGL-UHFFFAOYSA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.5073

> <EXACT_MASS>
416.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.907153105027284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.4743336896666674

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.090329431244719

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
116.06019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039145
     RDKit          3D
Diasarone 2
 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.9908   -2.7543   -3.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -1.5216   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -1.6294   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.3600   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.1571   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -0.5343   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    0.0150    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    1.3580    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    2.0584    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    3.2677    1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    3.8230    1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.5199    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.1850    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    1.9630    1.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    0.2946   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -0.4795   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -0.2903   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    0.6165   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    0.9005   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    1.8359   -1.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    2.5067   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.2575    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    0.5575    1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427   -0.0979    2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -0.6403    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -0.9085    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.8075    1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -2.4754    2.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -1.8705   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -2.6373   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -3.5628   -2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -2.6340   -4.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.1764   -3.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -0.5878   -3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -1.3822   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -2.3955   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958    0.0366    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419   -0.6138   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508    1.0514   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    1.8047    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    3.1067    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    4.8335    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    3.9306    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    2.0029    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.0387    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.8014    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -0.1550   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.1649   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    1.8600   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    2.9526   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    3.3621   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.0147    3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068    0.4309    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -1.1523    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -1.1459    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -2.9642    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -3.2665    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -1.7167    3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -2.4154    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.4067   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -3.7471   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -2.3787   -2.8305 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  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 29  3  1  0
 15  4  1  0
 26 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 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
 30 60  1  0
 30 61  1  0
 30 62  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      -1.077   3.848   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.385   2.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.770   1.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.002   2.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.002   4.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770  -3.695   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.462  -2.155   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.923  -1.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.154  -2.617   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.694  -2.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.002  -0.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.770   0.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.385  -0.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.461   1.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.078   1.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.001  -0.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.541  -0.153   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.310  -1.539   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.850  -1.693   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.846  -4.156   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.078  -5.233   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.387  -0.153   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.619  -1.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.155   5.233   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.385   3.848   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.001   2.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.541   2.463   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.310   1.077   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.850   1.231   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.619   2.616   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12    3   11   13                                                  
CONECT   13    8   12   14                                                  
CONECT   14    2   13   15                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    9   21                                                       
CONECT   21   20                                                            
CONECT   22   11   23                                                       
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   24   26                                                       
CONECT   26   15   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   17   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0039145
HETATM    1  C1  UNL     1      -1.991  -2.754  -3.429  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.259  -1.522  -2.651  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.880  -1.629  -1.224  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.208  -0.360  -0.476  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.409   0.157  -0.076  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.566  -0.534  -0.354  1.00  0.00           O  
HETATM    7  C6  UNL     1      -5.797   0.015   0.067  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.460   1.358   0.598  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.296   2.058   0.881  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.276   3.268   1.553  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.506   3.823   1.977  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.091   1.520   0.468  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.079   2.185   0.727  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.737   1.963   1.955  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.035   0.295  -0.220  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.073  -0.479  -0.783  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.387  -0.290  -0.244  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.222   0.617  -0.881  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.500   0.900  -0.475  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.285   1.836  -1.178  1.00  0.00           O  
HETATM   21  C17 UNL     1       3.806   2.507  -2.303  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.007   0.258   0.632  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.320   0.557   1.038  1.00  0.00           O  
HETATM   24  C19 UNL     1       5.843  -0.098   2.169  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.226  -0.640   1.290  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.939  -0.908   0.859  1.00  0.00           C  
HETATM   27  O6  UNL     1       1.186  -1.808   1.537  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.691  -2.475   2.674  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.462  -1.870  -0.866  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.406  -2.637  -1.778  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.660  -3.563  -2.751  1.00  0.00           H  
HETATM   32  H2  UNL     1      -1.366  -2.634  -4.336  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.961  -3.176  -3.863  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.912  -0.588  -3.146  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.385  -1.382  -2.639  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.582  -2.396  -0.771  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.896   0.037   1.170  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.642  -0.614  -0.308  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.951   1.051  -0.288  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.390   1.805   0.934  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.940   3.107   2.702  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.380   4.834   2.411  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.237   3.931   1.150  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.840   2.003   1.846  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.434   1.039   2.457  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.427   2.801   2.628  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.100  -0.155  -1.876  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.877   1.165  -1.773  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.760   1.860  -3.223  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.817   2.953  -2.068  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.506   3.362  -2.496  1.00  0.00           H  
HETATM   52  H22 UNL     1       5.183   0.015   3.053  1.00  0.00           H  
HETATM   53  H23 UNL     1       6.807   0.431   2.414  1.00  0.00           H  
HETATM   54  H24 UNL     1       6.020  -1.152   1.897  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.645  -1.146   2.172  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.683  -2.964   2.444  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.044  -3.266   3.054  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.939  -1.717   3.466  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.504  -2.415   0.116  1.00  0.00           H  
HETATM   60  H30 UNL     1       1.486  -2.407  -1.466  1.00  0.00           H  
HETATM   61  H31 UNL     1       0.359  -3.747  -1.565  1.00  0.00           H  
HETATM   62  H32 UNL     1       0.408  -2.379  -2.831  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   29   36
CONECT    4    5    5   15
CONECT    5    6    8
CONECT    6    7
CONECT    7   37   38   39
CONECT    8    9    9   40
CONECT    9   10   12
CONECT   10   11
CONECT   11   41   42   43
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   44   45   46
CONECT   15   16
CONECT   16   17   29   47
CONECT   17   18   18   26
CONECT   18   19   48
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   49   50   51
CONECT   22   23   25
CONECT   23   24
CONECT   24   52   53   54
CONECT   25   26   26   55
CONECT   26   27
CONECT   27   28
CONECT   28   56   57   58
CONECT   29   30   59
CONECT   30   60   61   62
END

HMDB0039145
     RDKit          3D
Diasarone 2
 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.9908   -2.7543   -3.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -1.5216   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -1.6294   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.3600   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.1571   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -0.5343   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    0.0150    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    1.3580    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    2.0584    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    3.2677    1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    3.8230    1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.5199    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.1850    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    1.9630    1.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    0.2946   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -0.4795   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -0.2903   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    0.6165   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8065    2.5067   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.2575    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    0.5575    1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427   -0.0979    2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -0.6403    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -0.9085    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.8075    1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -2.4754    2.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -1.8705   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -2.6373   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -3.5628   -2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -2.6340   -4.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.1764   -3.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -0.5878   -3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -1.3822   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -2.3955   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958    0.0366    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419   -0.6138   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508    1.0514   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    1.8047    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    3.1067    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    4.8335    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    3.9306    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    2.0029    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.0387    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.8014    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -0.1550   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.1649   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    1.8600   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    2.9526   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    3.3621   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.0147    3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068    0.4309    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -1.1523    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -1.1459    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -2.9642    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -3.2665    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -1.7167    3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -2.4154    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.4067   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -3.7471   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -2.3787   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Ethyl-2,3-dihydro-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1H-indene, 9ci	HMDB
g-Diasarone	HMDB

Chemical Formula

C₂₄H₃₂O₆

Average Molecular Weight

416.5073

Monoisotopic Molecular Weight

416.219888756

IUPAC Name

1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene

Traditional Name

1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene

CAS Registry Number

80434-33-9

SMILES

CCC1C(C)C(C2=C(OC)C(OC)=CC(OC)=C12)C1=C(OC)C=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C24H32O6/c1-9-14-13(2)21(15-10-17(26-4)18(27-5)11-16(15)25-3)23-22(14)19(28-6)12-20(29-7)24(23)30-8/h10-14,21H,9H2,1-8H3

InChI Key

ZPOQFZFDKXZAGL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039145)

Cellular substructure

Membrane (HMDB: HMDB0039145)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039145)

Source

Exogenous

Food

Food (HMDB: HMDB0039145)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0039145)

Not Available

Nutrient (HMDB: HMDB0039145)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	99 - 100 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.064 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	0.0022 g/L	ALOGPS
logP	4.9	ALOGPS
logP	4.47	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.06 m³·mol⁻¹	ChemAxon
Polarizability	45.91 Å³	ChemAxon
Number of Rings	3	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]+	197.367	31661259
DarkChem	[M-H]-	196.646	31661259
DeepCCS	[M-2H]-	236.691	30932474
DeepCCS	[M+Na]+	211.919	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	197.5	32859911
AllCCS	[M+NH4]+	202.4	32859911
AllCCS	[M+Na]+	203.1	32859911
AllCCS	[M-H]-	210.1	32859911
AllCCS	[M+Na-2H]-	210.9	32859911
AllCCS	[M+HCOO]-	211.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diasarone 2	CCC1C(C)C(C2=C(OC)C(OC)=CC(OC)=C12)C1=C(OC)C=C(OC)C(OC)=C1	4103.2	Standard polar	33892256
Diasarone 2	CCC1C(C)C(C2=C(OC)C(OC)=CC(OC)=C12)C1=C(OC)C=C(OC)C(OC)=C1	3058.7	Standard non polar	33892256
Diasarone 2	CCC1C(C)C(C2=C(OC)C(OC)=CC(OC)=C12)C1=C(OC)C=C(OC)C(OC)=C1	2842.8	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 - Diasarone 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0029300000-3c7d68bb600d2e19f7b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diasarone 2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diasarone 2 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 - Diasarone 2 10V, Positive-QTOF	splash10-014i-0013900000-d40bfffc3a2ef0374cbe	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diasarone 2 20V, Positive-QTOF	splash10-014s-2139400000-fe7c610b82bc2c3794b3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diasarone 2 40V, Positive-QTOF	splash10-0fer-3449300000-1395b5e1b9a3b9de095d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diasarone 2 10V, Negative-QTOF	splash10-014i-0001900000-59f8d42b3a14b9793d41	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diasarone 2 20V, Negative-QTOF	splash10-066s-0109200000-fe676aaea3f4c0a077b5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diasarone 2 40V, Negative-QTOF	splash10-07vi-0119000000-8f0bea6f09d4cf1e0347	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diasarone 2 10V, Positive-QTOF	splash10-014i-0000900000-3a0512ab63f1ceb02863	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diasarone 2 20V, Positive-QTOF	splash10-014i-0131900000-fd43aa6a61d3432fa300	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diasarone 2 40V, Positive-QTOF	splash10-0629-0194100000-cda157a38bf69bf6c21c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diasarone 2 10V, Negative-QTOF	splash10-014i-0000900000-9a890c6be382e03ff0e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diasarone 2 20V, Negative-QTOF	splash10-014i-0106900000-04c8c41dd31c75d76615	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diasarone 2 40V, Negative-QTOF	splash10-066r-1019000000-0df2dfcfed7bce1dafde	2021-09-22	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

FDB018665

KNApSAcK ID

C00054853

Chemspider ID

11300977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22274848

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1018621

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 Diasarone 2 (HMDB0039145)

MOL for HMDB0039145 (Diasarone 2)

3D MOL for HMDB0039145 (Diasarone 2)

3D SDF for HMDB0039145 (Diasarone 2)

3D-SDF for HMDB0039145 (Diasarone 2)

PDB for HMDB0039145 (Diasarone 2)

3D PDB for HMDB0039145 (Diasarone 2)

SMILES for HMDB0039145 (Diasarone 2)

INCHI for HMDB0039145 (Diasarone 2)

Structure for HMDB0039145 (Diasarone 2)

3D Structure for HMDB0039145 (Diasarone 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra