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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:10:21 UTC

Update Date

2021-09-26 22:50:31 UTC

HMDB ID

HMDB0243484

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-

Description

77-08-7 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. 77-08-7 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1'-spirobi[1h-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652306031607482D          

 25 28  0  0  0  0            999 V2000
    2.5195    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   -0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END

HMDB0243484
     RDKit          3D
1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetr...
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.1890   -0.7729   -2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.0140   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -2.2551   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -1.0823   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -0.4243    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -1.3590    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -1.5412    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -2.7363    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -1.7225    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.2598    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    0.3659    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    1.5866   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    2.1864   -0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    2.2084   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    3.4452   -1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    1.6068   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    0.3891   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    0.4872    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    1.5377    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    2.2460    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    3.2871    2.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.9314    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    2.6092    0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    0.8512   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.1478   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.7621   -3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.2986   -3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -0.1917   -2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -3.1783   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -2.1838    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -2.2681   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -2.1006   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.4577   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.8553    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.3339    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -3.2789    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -3.5155    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -2.4402   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -2.7690    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -1.6152    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -1.0318    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -0.1255    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984    3.0768   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    3.8762   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.1255   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.7903    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    3.8372    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    3.3868    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.5948   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25  2  1  0
 17  5  1  0
 25 18  1  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
M  END


  Mrv1652306031607482D          

 25 28  0  0  0  0            999 V2000
    2.5195    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   -0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243484

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2(CC(C)(C)C3=CC(O)=C(O)C=C23)C2=CC(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,22-25H,9-10H2,1-4H3

> <INCHI_KEY>
POFMQEVZKZVAPQ-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.419

> <EXACT_MASS>
340.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.40516453469563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3,3',3'-tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-5,5',6,6'-tetrol

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.711368178666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.776313707960535

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17237991211221

> <JCHEM_PKA_STRONGEST_BASIC>
-6.264018279076663

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
107.76229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,3',3'-tetramethyl-2H,2'H-1,1'-spirobi[indene]-5,5',6,6'-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243484
     RDKit          3D
1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetr...
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.1890   -0.7729   -2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.0140   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -2.2551   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -1.0823   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -0.4243    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -1.3590    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -1.5412    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -2.7363    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -1.7225    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.2598    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    0.3659    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    1.5866   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    2.1864   -0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    2.2084   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    3.4452   -1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    1.6068   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    0.3891   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    0.4872    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    1.5377    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    2.2460    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    3.2871    2.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.9314    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    2.6092    0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    0.8512   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.1478   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.7621   -3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.2986   -3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -0.1917   -2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -3.1783   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -2.1838    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -2.2681   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -2.1006   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.4577   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.8553    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.3339    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -3.2789    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -3.5155    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -2.4402   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -2.7690    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -1.6152    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -1.0318    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -0.1255    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984    3.0768   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    3.8762   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.1255   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.7903    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    3.8372    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    3.3868    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.5948   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25  2  1  0
 17  5  1  0
 25 18  1  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       4.703   6.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.492   4.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.083   6.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.294   4.508   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.879   2.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.907   2.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.808   1.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.978   1.146   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.488   5.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.298   5.145   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.023   3.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.763   3.129   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.488   2.653   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.298   2.653   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.199   0.592   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.587   0.592   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.664   0.116   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.122   0.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.023   4.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.763   4.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.393   3.899   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.054  -0.439   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.732  -0.439   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.984  -1.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.802  -1.390   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5   11   15                                                       
CONECT    6   12   16                                                       
CONECT    7   13   17                                                       
CONECT    8   14   18                                                       
CONECT    9   19   21                                                       
CONECT   10   20   21                                                       
CONECT   11    5   13   19                                                  
CONECT   12    6   14   20                                                  
CONECT   13    7   11   21                                                  
CONECT   14    8   12   21                                                  
CONECT   15    5   17   22                                                  
CONECT   16    6   18   23                                                  
CONECT   17    7   15   24                                                  
CONECT   18    8   16   25                                                  
CONECT   19    1    2    9   11                                             
CONECT   20    3    4   10   12                                             
CONECT   21    9   10   13   14                                             
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0243484
HETATM    1  C1  UNL     1       2.189  -0.773  -2.832  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.827  -1.014  -1.393  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.535  -2.255  -0.911  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.341  -1.082  -1.263  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.027  -0.424   0.019  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.310  -1.359   1.143  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.808  -1.541   1.132  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.255  -2.736   0.353  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.282  -1.723   2.565  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.299  -0.260   0.563  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.527   0.366   0.560  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.741   1.587  -0.053  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.967   2.186  -0.041  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.682   2.208  -0.691  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.863   3.445  -1.322  1.00  0.00           O  
HETATM   16  C14 UNL     1      -1.456   1.607  -0.701  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.268   0.389  -0.083  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.119   0.487   0.283  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.270   1.538   1.147  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.463   2.246   1.207  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.535   3.287   2.100  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.542   1.931   0.411  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.754   2.609   0.436  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.355   0.851  -0.461  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.179   0.148  -0.526  1.00  0.00           C  
HETATM   26  H1  UNL     1       2.367  -1.762  -3.302  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.339  -0.299  -3.365  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.127  -0.192  -2.944  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.984  -3.178  -1.201  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.746  -2.184   0.163  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.537  -2.268  -1.432  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.063  -2.101  -1.388  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.094  -0.458  -2.095  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.059  -0.855   2.107  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.209  -2.334   1.059  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.085  -3.279   0.894  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.453  -3.515   0.241  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.684  -2.440  -0.622  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.062  -2.769   2.854  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.390  -1.615   2.632  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.777  -1.032   3.255  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.361  -0.126   1.064  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.098   3.077  -0.495  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.085   3.876  -1.776  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.644   2.125  -1.214  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.422   1.790   1.777  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.364   3.837   2.194  1.00  0.00           H  
HETATM   48  H23 UNL     1       4.931   3.387   1.044  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.201   0.595  -1.094  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   25
CONECT    3   29   30   31
CONECT    4    5   32   33
CONECT    5    6   17   18
CONECT    6    7   34   35
CONECT    7    8    9   10
CONECT    8   36   37   38
CONECT    9   39   40   41
CONECT   10   11   11   17
CONECT   11   12   42
CONECT   12   13   14   14
CONECT   13   43
CONECT   14   15   16
CONECT   15   44
CONECT   16   17   17   45
CONECT   18   19   19   25
CONECT   19   20   46
CONECT   20   21   22   22
CONECT   21   47
CONECT   22   23   24
CONECT   23   48
CONECT   24   25   25   49
END

HMDB0243484
     RDKit          3D
1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetr...
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.1890   -0.7729   -2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.0140   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -2.2551   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -1.0823   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -0.4243    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -1.3590    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -1.5412    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -2.7363    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -1.7225    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.2598    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    0.3659    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    1.5866   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    2.1864   -0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    2.2084   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    3.4452   -1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    1.6068   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    0.3891   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    0.4872    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    1.5377    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    2.2460    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    3.2871    2.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.9314    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    2.6092    0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    0.8512   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.1478   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.7621   -3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.2986   -3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -0.1917   -2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -3.1783   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -2.1838    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -2.2681   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -2.1006   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.4577   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.8553    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.3339    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -3.2789    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -3.5155    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -2.4402   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -2.7690    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -1.6152    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -1.0318    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -0.1255    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984    3.0768   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    3.8762   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.1255   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.7903    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    3.8372    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    3.3868    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.5948   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25  2  1  0
 17  5  1  0
 25 18  1  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4Me4oh-spirobi(indan)	MeSH
3,3,3',3'-Tetramethyl-1,1'-spirobi(indan)-5,5',6,6'-tetrol	MeSH

Chemical Formula

C₂₁H₂₄O₄

Average Molecular Weight

340.419

Monoisotopic Molecular Weight

340.167459253

IUPAC Name

3,3,3',3'-tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-5,5',6,6'-tetrol

Traditional Name

3,3,3',3'-tetramethyl-2H,2'H-1,1'-spirobi[indene]-5,5',6,6'-tetrol

CAS Registry Number

Not Available

SMILES

CC1(C)CC2(CC(C)(C)C3=CC(O)=C(O)C=C23)C2=CC(O)=C(O)C=C12

InChI Identifier

InChI=1S/C21H24O4/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,22-25H,9-10H2,1-4H3

InChI Key

POFMQEVZKZVAPQ-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
1-hydroxy-2-unsubstituted benzenoid
Polyol
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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	4.08	ALOGPS
logP	4.71	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	107.76 m³·mol⁻¹	ChemAxon
Polarizability	37.41 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	222.562	30932474
DeepCCS	[M+Na]+	198.02	30932474
AllCCS	[M+H]+	180.8	32859911
AllCCS	[M+H-H2O]+	177.8	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.9 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8958 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.99 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2073.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	259.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	171.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	138.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	135.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	763.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	544.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	71.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	973.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	492.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1323.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	331.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	244.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	191.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	34.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-	CC1(C)CC2(CC(C)(C)C3=CC(O)=C(O)C=C23)C2=CC(O)=C(O)C=C12	4806.2	Standard polar	33892256
1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-	CC1(C)CC2(CC(C)(C)C3=CC(O)=C(O)C=C23)C2=CC(O)=C(O)C=C12	2772.8	Standard non polar	33892256
1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-	CC1(C)CC2(CC(C)(C)C3=CC(O)=C(O)C=C23)C2=CC(O)=C(O)C=C12	3089.3	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 - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0569000000-c2c44f94953c937f60bf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-03	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 - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 10V, Positive-QTOF	splash10-0006-0009000000-0458d2ccb63985d53227	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 20V, Positive-QTOF	splash10-01r6-0819000000-2ee4fbd9d6a5ec853442	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 40V, Positive-QTOF	splash10-00gj-0972000000-f92529d1fad5b4f5a891	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 10V, Negative-QTOF	splash10-000i-0009000000-6b64b65348066dacce18	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 20V, Negative-QTOF	splash10-000i-0009000000-70578422240a29b1abea	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 40V, Negative-QTOF	splash10-06zj-0189000000-40eb1d4fe2d1dc4443fb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 10V, Positive-QTOF	splash10-0006-0009000000-cf2887668ccbf1c2c7db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 20V, Positive-QTOF	splash10-000f-1896000000-35cd1e92e3ebfa1746b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 40V, Positive-QTOF	splash10-001r-0890000000-eb3536c0a52aa9dbcbcb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 10V, Negative-QTOF	splash10-000i-0009000000-7b9c90db07ee316cee16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 20V, Negative-QTOF	splash10-000i-0009000000-7b9c90db07ee316cee16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- 40V, Negative-QTOF	splash10-052r-7059000000-46408f203ff5c92d5319	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66162

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- (HMDB0243484)

MOL for HMDB0243484 (1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-)

3D MOL for HMDB0243484 (1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-)

3D SDF for HMDB0243484 (1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-)

3D-SDF for HMDB0243484 (1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-)

PDB for HMDB0243484 (1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-)

3D PDB for HMDB0243484 (1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-)

SMILES for HMDB0243484 (1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-)

INCHI for HMDB0243484 (1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-)

Structure for HMDB0243484 (1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-)

3D Structure for HMDB0243484 (1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra