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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:50:12 UTC

Update Date

2021-09-26 23:00:06 UTC

HMDB ID

HMDB0249329

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran

Description

2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran, also known as 4,6-di-tert-butyl-2,3-dihydro-2,2-dipentyl-5-benzofuranol, belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review very few articles have been published on 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran 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


  Mrv1652309112105502D          

 28 29  0  0  0  0            999 V2000
   -3.3980   -4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -4.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -3.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -1.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 11 12  2  0  0  0  0
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  6 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0249329
     RDKit          3D
2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran
 72 73  0  0  0  0  0  0  0  0999 V2000
    2.0047    4.9595   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    4.6204    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    3.2141    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112105502D          

 28 29  0  0  0  0            999 V2000
   -3.3980   -4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -4.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0859   -3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2654   -1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -1.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1919    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0249329

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1(CCCCC)CC2=C(O1)C=C(C(O)=C2C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O2/c1-9-11-13-15-26(16-14-12-10-2)18-19-21(28-26)17-20(24(3,4)5)23(27)22(19)25(6,7)8/h17,27H,9-16,18H2,1-8H3

> <INCHI_KEY>
AGURKSYKTJQPNA-UHFFFAOYSA-N

> <FORMULA>
C26H44O2

> <MOLECULAR_WEIGHT>
388.636

> <EXACT_MASS>
388.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.007115195941395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-di-tert-butyl-2,2-dipentyl-2,3-dihydro-1-benzofuran-5-ol

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
9.051618749333334

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.21320456765693

> <JCHEM_PKA_STRONGEST_BASIC>
-4.862536894782587

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
120.8545

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-di-tert-butyl-2,2-dipentyl-3H-1-benzofuran-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249329
     RDKit          3D
2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran
 72 73  0  0  0  0  0  0  0  0999 V2000
    2.0047    4.9595   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    4.6204    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    3.2141    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    2.2142    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.8603   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -0.2575   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -1.5433   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -1.9057    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -3.2144    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -4.3636    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -4.5719    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -0.1036   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -0.0871   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -0.2491    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -0.2779    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.1442    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -0.1688    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.0959    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -1.3268    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -0.3769    3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730    0.0146   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    0.1465   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    0.0459   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    0.2160   -2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919    0.3539   -2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -1.0515   -3.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    1.4341   -3.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -0.3648    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    4.3448   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    6.0211   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    4.6373   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    5.3158    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    4.7504    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    2.9769    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    3.1829   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    2.5517   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    2.2854    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    0.6629    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    0.8974   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -2.3609   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -1.4397   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -2.1199    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -1.1816    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -3.0916   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551   -3.4700    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -4.2286   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -5.2779    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -3.8246    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -4.3868    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -5.6144    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    0.7849   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.9755   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -0.4070    2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    1.8266    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    0.9524    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162    1.6173    3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -1.8790    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -1.0239    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -2.0418    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661    0.4861    3.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.3399    3.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -0.4093    4.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120    0.1500   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -0.5597   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    0.4720   -4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    1.2925   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -0.7819   -3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -1.3576   -4.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -1.8840   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.0256   -3.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.0635   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    1.1898   -3.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
 28  6  1  0
 23 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.343  -8.962   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.716  -7.555   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.185  -7.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.559  -5.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.027  -5.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.401  -4.420   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.495  -3.174   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.401  -1.928   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.865  -2.404   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.865  -3.944   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.010  -1.373   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.690   0.133   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.225   0.609   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.080  -0.421   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.384   0.054   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.849   0.530   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.860  -1.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.092   1.519   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.905   2.115   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.834   1.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.978   2.194   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.803   2.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.864   0.019   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.067  -5.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.267  -4.420   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.600  -5.190   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.934  -4.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.268  -5.190   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   24                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   13                                                            
CONECT   20   12   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24    6   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0249329
HETATM    1  C1  UNL     1       2.005   4.960  -0.732  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.837   4.620   0.494  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.351   3.214   0.302  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.221   2.214   0.163  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.832   0.860  -0.021  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.859  -0.258  -0.176  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.613  -1.543  -0.352  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.510  -1.906   0.778  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.200  -3.214   0.459  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.275  -4.364   0.247  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.462  -4.572   1.510  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.876  -0.104  -1.289  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.458  -0.087  -0.629  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.233  -0.249   0.738  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.297  -0.278   1.644  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.586  -0.144   1.177  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.745  -0.169   2.119  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.538   1.096   2.073  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.669  -1.327   1.820  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.218  -0.377   3.538  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.773   0.015  -0.183  1.00  0.00           C  
HETATM   22  O1  UNL     1      -4.047   0.147  -0.646  1.00  0.00           O  
HETATM   23  C22 UNL     1      -1.750   0.046  -1.088  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.947   0.216  -2.534  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.392   0.354  -2.954  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.457  -1.051  -3.254  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.248   1.434  -3.081  1.00  0.00           C  
HETATM   28  O2  UNL     1       1.105  -0.365   1.009  1.00  0.00           O  
HETATM   29  H1  UNL     1       2.295   4.345  -1.610  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.046   6.021  -0.989  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.955   4.637  -0.476  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.701   5.316   0.480  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.302   4.750   1.433  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.985   2.977   1.198  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.041   3.183  -0.561  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.583   2.552  -0.653  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.624   2.285   1.105  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.424   0.663   0.899  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.466   0.897  -0.928  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.891  -2.361  -0.534  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.218  -1.440  -1.277  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.860  -2.120   1.673  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.285  -1.182   1.013  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.916  -3.092  -0.399  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.855  -3.470   1.330  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.675  -4.229  -0.654  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.930  -5.278   0.157  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.655  -3.825   1.592  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.157  -4.387   2.367  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.093  -5.614   1.494  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.052   0.785  -1.925  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.941  -0.976  -1.990  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.086  -0.407   2.715  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.126   1.827   1.331  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.633   0.952   1.960  1.00  0.00           H  
HETATM   56  H28 UNL     1      -4.416   1.617   3.054  1.00  0.00           H  
HETATM   57  H29 UNL     1      -4.304  -1.879   0.925  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.733  -1.024   1.742  1.00  0.00           H  
HETATM   59  H31 UNL     1      -4.625  -2.042   2.656  1.00  0.00           H  
HETATM   60  H32 UNL     1      -2.566   0.486   3.759  1.00  0.00           H  
HETATM   61  H33 UNL     1      -2.669  -1.340   3.551  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.077  -0.409   4.254  1.00  0.00           H  
HETATM   63  H35 UNL     1      -4.912   0.150  -0.169  1.00  0.00           H  
HETATM   64  H36 UNL     1      -3.991  -0.560  -2.838  1.00  0.00           H  
HETATM   65  H37 UNL     1      -3.330   0.472  -4.086  1.00  0.00           H  
HETATM   66  H38 UNL     1      -3.871   1.293  -2.637  1.00  0.00           H  
HETATM   67  H39 UNL     1      -0.548  -0.782  -3.848  1.00  0.00           H  
HETATM   68  H40 UNL     1      -2.203  -1.358  -4.009  1.00  0.00           H  
HETATM   69  H41 UNL     1      -1.310  -1.884  -2.571  1.00  0.00           H  
HETATM   70  H42 UNL     1      -1.966   2.026  -3.672  1.00  0.00           H  
HETATM   71  H43 UNL     1      -0.954   2.064  -2.222  1.00  0.00           H  
HETATM   72  H44 UNL     1      -0.420   1.190  -3.768  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   12   28
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   48   49   50
CONECT   12   13   51   52
CONECT   13   14   14   23
CONECT   14   15   28
CONECT   15   16   16   53
CONECT   16   17   21
CONECT   17   18   19   20
CONECT   18   54   55   56
CONECT   19   57   58   59
CONECT   20   60   61   62
CONECT   21   22   23   23
CONECT   22   63
CONECT   23   24
CONECT   24   25   26   27
CONECT   25   64   65   66
CONECT   26   67   68   69
CONECT   27   70   71   72
END

HMDB0249329
     RDKit          3D
2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran
 72 73  0  0  0  0  0  0  0  0999 V2000
    2.0047    4.9595   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    4.6204    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    3.2141    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    2.2142    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.8603   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -0.2575   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -1.5433   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -1.9057    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -3.2144    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -4.3636    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -4.5719    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -0.1036   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -0.0871   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -0.2491    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -0.2779    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.1442    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -0.1688    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.0959    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -1.3268    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -0.3769    3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730    0.0146   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    0.1465   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    0.0459   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    0.2160   -2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919    0.3539   -2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -1.0515   -3.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    1.4341   -3.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -0.3648    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    4.3448   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    6.0211   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    4.6373   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    5.3158    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    4.7504    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    2.9769    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    3.1829   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    2.5517   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    2.2854    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    0.6629    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    0.8974   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -2.3609   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -1.4397   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -2.1199    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -1.1816    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -3.0916   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551   -3.4700    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -4.2286   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -5.2779    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -3.8246    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -4.3868    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -5.6144    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    0.7849   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.9755   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -0.4070    2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    1.8266    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    0.9524    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162    1.6173    3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -1.8790    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -1.0239    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -2.0418    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661    0.4861    3.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.3399    3.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -0.4093    4.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120    0.1500   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -0.5597   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    0.4720   -4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    1.2925   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -0.7819   -3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -1.3576   -4.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -1.8840   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.0256   -3.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.0635   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    1.1898   -3.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
 28  6  1  0
 23 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,6-Di-tert-butyl-2,3-dihydro-2,2-dipentyl-5-benzofuranol	HMDB

Chemical Formula

C₂₆H₄₄O₂

Average Molecular Weight

388.636

Monoisotopic Molecular Weight

388.334130657

IUPAC Name

4,6-di-tert-butyl-2,2-dipentyl-2,3-dihydro-1-benzofuran-5-ol

Traditional Name

4,6-di-tert-butyl-2,2-dipentyl-3H-1-benzofuran-5-ol

CAS Registry Number

Not Available

SMILES

CCCCCC1(CCCCC)CC2=C(O1)C=C(C(O)=C2C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C26H44O2/c1-9-11-13-15-26(16-14-12-10-2)18-19-21(28-26)17-20(24(3,4)5)23(27)22(19)25(6,7)8/h17,27H,9-16,18H2,1-8H3

InChI Key

AGURKSYKTJQPNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Phenol
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	8.55	ALOGPS
logP	9.05	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	11.21	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	120.85 m³·mol⁻¹	ChemAxon
Polarizability	50.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.727	30932474
DeepCCS	[M-H]-	208.094	30932474
DeepCCS	[M-2H]-	242.659	30932474
DeepCCS	[M+Na]+	218.853	30932474
AllCCS	[M+H]+	198.5	32859911
AllCCS	[M+H-H2O]+	196.3	32859911
AllCCS	[M+NH4]+	200.5	32859911
AllCCS	[M+Na]+	201.1	32859911
AllCCS	[M-H]-	208.3	32859911
AllCCS	[M+Na-2H]-	210.0	32859911
AllCCS	[M+HCOO]-	211.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	31.5476 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3837.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1023.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	384.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	554.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	682.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1621.8 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	1386.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2649.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	980.7 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	2714.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1031.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	643.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	592.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	725.3 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran	CCCCCC1(CCCCC)CC2=C(O1)C=C(C(O)=C2C(C)(C)C)C(C)(C)C	3171.1	Standard polar	33892256
2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran	CCCCCC1(CCCCC)CC2=C(O1)C=C(C(O)=C2C(C)(C)C)C(C)(C)C	2591.0	Standard non polar	33892256
2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran	CCCCCC1(CCCCC)CC2=C(O1)C=C(C(O)=C2C(C)(C)C)C(C)(C)C	2453.1	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 - 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5009000000-962f920d29740381bc1a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran GC-MS (TBDMS_1_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 - 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran 10V, Positive-QTOF	splash10-000i-0009000000-af326dc8965142bdad5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran 20V, Positive-QTOF	splash10-000i-2109000000-87bbb7ba533301b4800c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran 40V, Positive-QTOF	splash10-052g-9241000000-3a4e3c5b3fa581f0a736	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran 10V, Negative-QTOF	splash10-000i-0009000000-b5e74446eaf6b6cb2991	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran 20V, Negative-QTOF	splash10-000i-0009000000-0f7a1dc37347449fe6c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran 40V, Negative-QTOF	splash10-00kk-0098000000-259fa3412848ef9fa26a	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

7976236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9800472

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 2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran (HMDB0249329)

MOL for HMDB0249329 (2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran)

3D MOL for HMDB0249329 (2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran)

3D SDF for HMDB0249329 (2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran)

3D-SDF for HMDB0249329 (2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran)

PDB for HMDB0249329 (2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran)

3D PDB for HMDB0249329 (2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran)

SMILES for HMDB0249329 (2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran)

INCHI for HMDB0249329 (2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran)

Structure for HMDB0249329 (2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran)

3D Structure for HMDB0249329 (2,3-Dihydro-5-hydroxy-2,2-dipentyl-4,6-di-tert-butylbenzofuran)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra