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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:48 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031955

Secondary Accession Numbers

HMDB31955

Metabolite Identification

Common Name

Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate

Description

Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate, also known as methyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylic acid, 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. Based on a literature review very few articles have been published on Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate.

Structure

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


  Mrv0541 02241208002D          

 28 30  0  0  0  0            999 V2000
   -1.9987    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    3.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    2.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    1.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -0.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -3.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -2.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0031955
     RDKit          3D
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihy...
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.1455   -2.0243   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -0.8301   -0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.5037    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.3742    1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    0.7886    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.6396    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.9232    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    3.2180   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    4.3052   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    5.6032   -0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    4.0961    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    5.1342    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    2.8195    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    1.7179    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.2734    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.3466   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.6283   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -1.2248   -2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -1.5486   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -2.1430   -2.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -1.2663   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084   -1.6148    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.6772    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -0.2967    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.6937    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -2.0236   -0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -2.6601    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -4.0106    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -2.8092    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -1.8558   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -2.4572   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    1.5746    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    1.1074    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.2684   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    3.4042   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    5.8333   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    6.1019    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    2.6324    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.2052    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.3942   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.4460   -3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491   -2.3767   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -1.4357    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.4846    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -0.2915    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -4.2871    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -4.6116    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -4.3304    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 24  6  1  0
 14  7  1  0
 23 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END


  Mrv0541 02241208002D          

 28 30  0  0  0  0            999 V2000
   -1.9987    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    3.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    2.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    1.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -0.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -3.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -2.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031955

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC1C(C(C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-27-17(25)8-12-10-6-15(23)16(24)7-11(10)18(19(12)20(26)28-2)9-3-4-13(21)14(22)5-9/h3-7,12,18-19,21-24H,8H2,1-2H3

> <INCHI_KEY>
CWIZKMYGNOEFKO-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.763170241040754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.113371760999999

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.540013092753838

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.936073367052764

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289444126222535

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
98.0995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031955
     RDKit          3D
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihy...
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.1455   -2.0243   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -0.8301   -0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.5037    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.3742    1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    0.7886    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.6396    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.9232    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    3.2180   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    4.3052   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    5.6032   -0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    4.0961    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    5.1342    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    2.8195    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    1.7179    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.2734    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.3466   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.6283   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -1.2248   -2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -1.5486   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -2.1430   -2.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -1.2663   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084   -1.6148    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.6772    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -0.2967    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.6937    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -2.0236   -0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -2.6601    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -4.0106    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -2.8092    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -1.8558   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -2.4572   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    1.5746    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    1.1074    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.2684   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    3.4042   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    5.8333   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    6.1019    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    2.6324    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.2052    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.3942   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.4460   -3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491   -2.3767   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -1.4357    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.4846    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -0.2915    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -4.2871    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -4.6116    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -4.3304    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 24  6  1  0
 14  7  1  0
 23 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  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      -3.731   0.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.395  -0.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.064   0.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.064   1.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.395   2.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.731   1.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.064   2.440   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.064  -0.642   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.397  -0.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.296   0.896   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.397   2.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.877   3.599   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.150   4.747   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.330   6.211   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.658   4.431   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.837   0.899   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.628   2.222   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.597  -0.442   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.875  -1.811   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.153  -2.962   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.327  -4.428   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.835  -4.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.863  -3.601   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.382  -2.140   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.313  -6.211   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.370  -3.917   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.994   5.202   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.064  -0.917   0.000  0.00  0.00           C+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    1                                                            
CONECT    9    3   10   19                                                  
CONECT   10    9   11   16                                                  
CONECT   11    4   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   27                                                       
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   28                                                       
CONECT   19    9   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24   26                                                  
CONECT   24   19   23                                                       
CONECT   25   22                                                            
CONECT   26   23                                                            
CONECT   27   15                                                            
CONECT   28   18                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0031955
HETATM    1  C1  UNL     1       5.145  -2.024  -0.556  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.433  -0.830  -0.439  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.573  -0.504   0.595  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.429  -1.374   1.510  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.848   0.789   0.649  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.444   0.640   0.077  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.713   1.923   0.133  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.072   3.218  -0.203  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.255   4.305  -0.084  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.622   5.603  -0.423  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.033   4.096   0.411  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.937   5.134   0.569  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.406   2.819   0.748  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.551   1.718   0.618  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.750   0.273   0.918  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.736  -0.347  -0.006  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.484  -0.628  -1.322  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.435  -1.225  -2.155  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.670  -1.549  -1.663  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.633  -2.143  -2.474  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.935  -1.266  -0.330  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.208  -1.615   0.124  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.992  -0.677   0.490  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.609  -0.297   0.883  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.654  -1.694   0.375  1.00  0.00           C  
HETATM   26  O7  UNL     1       1.306  -2.024  -0.620  1.00  0.00           O  
HETATM   27  O8  UNL     1      -0.074  -2.660   1.057  1.00  0.00           O  
HETATM   28  C20 UNL     1      -0.093  -4.011   0.653  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.846  -2.809   0.180  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.228  -1.856  -0.421  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.965  -2.457  -1.571  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.417   1.575   0.151  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.724   1.107   1.708  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.583   0.268  -0.961  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.079   3.404  -0.592  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.535   5.833  -0.786  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.706   6.102   0.331  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.399   2.632   1.133  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.124   0.205   1.977  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.546  -0.394  -1.764  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.230  -1.446  -3.195  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.549  -2.377  -2.086  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.466  -1.436   1.086  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.271  -0.485   1.531  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.028  -0.292   1.920  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.989  -4.287   0.078  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.130  -4.612   1.605  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.840  -4.330   0.141  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   32   33
CONECT    6    7   24   34
CONECT    7    8    8   14
CONECT    8    9   35
CONECT    9   10   11   11
CONECT   10   36
CONECT   11   12   13
CONECT   12   37
CONECT   13   14   14   38
CONECT   14   15
CONECT   15   16   24   39
CONECT   16   17   17   23
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   20   42
CONECT   21   22   23   23
CONECT   22   43
CONECT   23   44
CONECT   24   25   45
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   46   47   48
END

HMDB0031955
     RDKit          3D
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihy...
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.1455   -2.0243   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -0.8301   -0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.5037    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.3742    1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    0.7886    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.6396    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.9232    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    3.2180   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    4.3052   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    5.6032   -0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    4.0961    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    5.1342    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    2.8195    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    1.7179    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.2734    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.3466   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.6283   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -1.2248   -2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -1.5486   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -2.1430   -2.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -1.2663   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084   -1.6148    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.6772    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -0.2967    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.6937    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -2.0236   -0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -2.6601    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -4.0106    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -2.8092    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -1.8558   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -2.4572   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    1.5746    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    1.1074    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.2684   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    3.4042   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    5.8333   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    6.1019    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    2.6324    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.2052    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.3942   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.4460   -3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491   -2.3767   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -1.4357    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.4846    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -0.2915    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -4.2871    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -4.6116    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -4.3304    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 24  6  1  0
 14  7  1  0
 23 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetic acid	Generator
Methyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylic acid	HMDB
Dimethyl (1R,2R,3R*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetic acid	HMDB

Chemical Formula

C₂₀H₂₀O₈

Average Molecular Weight

388.368

Monoisotopic Molecular Weight

388.115817616

IUPAC Name

methyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylate

Traditional Name

methyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylate

CAS Registry Number

191280-20-3

SMILES

COC(=O)CC1C(C(C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1)C(=O)OC

InChI Identifier

InChI=1S/C20H20O8/c1-27-17(25)8-12-10-6-15(23)16(24)7-11(10)18(19(12)20(26)28-2)9-3-4-13(21)14(22)5-9/h3-7,12,18-19,21-24H,8H2,1-2H3

InChI Key

CWIZKMYGNOEFKO-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
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031955)
Cytoplasm (HMDB: HMDB0031955)

Fats and oils (FooDB: FOOD00864)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.059 g/L	ALOGPS
logP	2.47	ALOGPS
logP	2.11	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.1 m³·mol⁻¹	ChemAxon
Polarizability	38.76 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]+	193.466	31661259
DarkChem	[M-H]-	189.882	31661259
DeepCCS	[M+H]+	193.413	30932474
DeepCCS	[M-H]-	191.055	30932474
DeepCCS	[M-2H]-	224.096	30932474
DeepCCS	[M+Na]+	199.506	30932474
AllCCS	[M+H]+	189.6	32859911
AllCCS	[M+H-H2O]+	186.8	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	191.1	32859911
AllCCS	[M+HCOO]-	191.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate	COC(=O)CC1C(C(C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1)C(=O)OC	5324.0	Standard polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate	COC(=O)CC1C(C(C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1)C(=O)OC	3105.3	Standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate	COC(=O)CC1C(C(C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1)C(=O)OC	3461.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TMS,isomer #1	COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC	3137.8	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TMS,isomer #2	COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC	3107.0	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TMS,isomer #3	COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1C(=O)OC	3151.3	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TMS,isomer #4	COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1C(=O)OC	3150.9	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #1	COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC	3057.3	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #2	COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1C(=O)OC	3153.2	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #3	COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1C(=O)OC	3138.5	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #4	COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1C(=O)OC	3124.3	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #5	COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1C(=O)OC	3115.3	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #6	COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC	3079.9	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TMS,isomer #1	COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1C(=O)OC	3148.6	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TMS,isomer #2	COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1C(=O)OC	3145.0	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TMS,isomer #3	COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC	3171.2	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TMS,isomer #4	COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC	3149.6	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,4TMS,isomer #1	COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC	3198.6	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TBDMS,isomer #1	COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC	3448.3	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TBDMS,isomer #2	COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC	3423.0	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TBDMS,isomer #3	COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1C(=O)OC	3456.0	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TBDMS,isomer #4	COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC	3441.6	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #1	COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC	3591.0	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #2	COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1C(=O)OC	3656.9	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #3	COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC	3619.6	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #4	COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1C(=O)OC	3623.5	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #5	COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC	3592.1	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #6	COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC	3574.1	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TBDMS,isomer #1	COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1C(=O)OC	3794.4	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TBDMS,isomer #2	COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC	3764.8	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TBDMS,isomer #3	COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC	3793.6	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TBDMS,isomer #4	COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC	3747.2	Semi standard non polar	33892256
Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,4TBDMS,isomer #1	COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC	3912.9	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 - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-0019000000-d9ada66294732f11266c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate GC-MS (4 TMS) - 70eV, Positive	splash10-03di-0000009000-9037a8e6623834d9b537	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 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 - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 10V, Positive-QTOF	splash10-0a4r-0009000000-c1b9e547b1bf5ac8964e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 20V, Positive-QTOF	splash10-0ab9-1529000000-f372fd94ea971f297210	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 40V, Positive-QTOF	splash10-014j-0091000000-5443b0bef962423c7f22	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 10V, Negative-QTOF	splash10-052r-0009000000-3842794f93dfb9598663	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 20V, Negative-QTOF	splash10-0a4r-1009000000-1d3d951f9dbebc979445	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 40V, Negative-QTOF	splash10-056v-2139000000-4b37479649385977dbbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 10V, Positive-QTOF	splash10-0550-0019000000-6b51f6ea9d8f0e5af2a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 20V, Positive-QTOF	splash10-056s-0049000000-62f3596ff6c027dfa019	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 40V, Positive-QTOF	splash10-05di-0296000000-4b33789bf3bc12468df9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 10V, Negative-QTOF	splash10-052s-0039000000-be3a099b279b89772b50	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 20V, Negative-QTOF	splash10-056r-0059000000-97aa3bf74751d5401fa4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 40V, Negative-QTOF	splash10-0a6r-1194000000-5d4797733358efce4ff5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008647

KNApSAcK ID

Not Available

Chemspider ID

35013419

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751224

PDB ID

Not Available

ChEBI ID

173285

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate (HMDB0031955)

MOL for HMDB0031955 (Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

3D MOL for HMDB0031955 (Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

3D SDF for HMDB0031955 (Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

3D-SDF for HMDB0031955 (Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

PDB for HMDB0031955 (Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

3D PDB for HMDB0031955 (Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

SMILES for HMDB0031955 (Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

INCHI for HMDB0031955 (Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

Structure for HMDB0031955 (Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

3D Structure for HMDB0031955 (Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Showing metabocard for Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate (HMDB0031955)

MOL for HMDB0031955 (Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

3D MOL for HMDB0031955 (Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

3D SDF for HMDB0031955 (Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

3D-SDF for HMDB0031955 (Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

PDB for HMDB0031955 (Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

3D PDB for HMDB0031955 (Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

SMILES for HMDB0031955 (Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

INCHI for HMDB0031955 (Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

Structure for HMDB0031955 (Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)

3D Structure for HMDB0031955 (Dimethyl (1R,2S,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate)