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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-06 20:47:06 UTC

Update Date

2021-09-26 22:50:14 UTC

HMDB ID

HMDB0242629

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol

Description

(+/-)-ICI-118551 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 a significant number of articles have been published on (+/-)-ICI-118551. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3s)-1-[(7-methyl-2,3-dihydro-1h-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol 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

HMDB0242629
     RDKit          3D
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -5.2063    2.4749    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.5938    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    1.8000    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.9362    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -0.1309    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -0.9330    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.2807    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -0.3265    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    0.8995    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.9457    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -2.3963    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -0.2472    0.8142 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    0.0526   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    0.9895   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    0.7109   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.3077   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    0.5419   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    0.0963   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -1.3740   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -1.3489   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    1.8826    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    3.1860   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    3.0208    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    2.6357    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.1669    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -1.4169    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -2.2829    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.1315   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    1.4849    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -1.0380    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -2.5627   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -3.0372    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -2.6919    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -0.2841    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -0.8995   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    1.6935   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    0.4488   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    1.6430   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8173   -0.0569   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436    1.1879   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    1.4692    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    0.6203   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    0.2459   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -1.8188   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165   -1.8859   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -1.0362   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -2.3475   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  4  5  2  0
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 18 42  1  0
 18 43  1  0
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 20 47  1  0
M  END


  Mrv1533004261506372D          

 20 21  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242629

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NC(C)C(O)COC1=C2CCCC2=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3

> <INCHI_KEY>
VFIDUCMKNJIJTO-UHFFFAOYSA-N

> <FORMULA>
C17H27NO2

> <MOLECULAR_WEIGHT>
277.408

> <EXACT_MASS>
277.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.18221776864496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(propan-2-yl)amino]butan-2-ol

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.531901127666666

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.816110779485232

> <JCHEM_PKA_STRONGEST_BASIC>
9.757910490328022

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
82.71670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(isopropylamino)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242629
     RDKit          3D
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -5.2063    2.4749    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.5938    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    1.8000    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.9362    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -0.1309    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -0.9330    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.2807    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -0.3265    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    0.8995    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.9457    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -2.3963    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -0.2472    0.8142 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    0.0526   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    0.9895   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    0.7109   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.3077   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    0.5419   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    0.0963   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -1.3740   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -1.3489   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    1.8826    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    3.1860   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    3.0208    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    2.6357    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.1669    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -1.4169    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -2.2829    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.1315   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    1.4849    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -1.0380    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -2.5627   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -3.0372    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7456   -0.2841    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -0.8995   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    1.6935   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    0.4488   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    1.6430   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8173   -0.0569   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436    1.1879   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    1.4692    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    0.6203   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    0.2459   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -1.8188   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165   -1.8859   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -1.0362   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -2.3475   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 13 14  1  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17  2  1  0
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  3 24  1  0
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  7 26  1  0
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 15 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.812   5.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.185   7.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.654   6.896   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.668   5.390   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    2                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   13                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0253360
HETATM    1  C1  UNL     1      -5.926  -1.615   1.457  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.539  -1.312   1.037  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.542  -2.276   1.067  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.272  -1.938   0.670  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.932  -0.654   0.232  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.739  -0.276  -0.153  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.487  -0.346  -0.427  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.871  -0.424  -0.737  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.456  -1.691  -0.460  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.723   0.645  -0.035  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.117   2.024  -0.225  1.00  0.00           C  
HETATM   12  N1  UNL     1       4.053   0.677  -0.479  1.00  0.00           N  
HETATM   13  C10 UNL     1       4.904  -0.437  -0.304  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.100  -0.825   1.151  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.305   0.071  -0.750  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.998   0.277   0.228  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.251  -0.025   0.611  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.150   1.178   0.467  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.351   1.987  -0.579  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.938   1.705  -0.168  1.00  0.00           C  
HETATM   21  H1  UNL     1      -6.596  -1.721   0.579  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.299  -0.798   2.106  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.926  -2.535   2.088  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.815  -3.260   1.403  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.481  -2.670   0.688  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.321   0.464  -1.544  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.265  -1.335  -1.366  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.121  -0.276  -1.828  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.329  -1.825   0.514  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.628   0.343   1.061  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.147   2.046  -0.703  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.871   2.650  -0.744  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.942   2.441   0.811  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.508   1.599  -0.300  1.00  0.00           H  
HETATM   35  H15 UNL     1       4.643  -1.275  -0.939  1.00  0.00           H  
HETATM   36  H16 UNL     1       4.506  -0.150   1.814  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.817  -1.893   1.330  1.00  0.00           H  
HETATM   38  H18 UNL     1       6.146  -0.725   1.500  1.00  0.00           H  
HETATM   39  H19 UNL     1       6.175   0.765  -1.577  1.00  0.00           H  
HETATM   40  H20 UNL     1       6.743   0.590   0.149  1.00  0.00           H  
HETATM   41  H21 UNL     1       6.949  -0.767  -0.996  1.00  0.00           H  
HETATM   42  H22 UNL     1      -6.088   0.918  -0.060  1.00  0.00           H  
HETATM   43  H23 UNL     1      -5.282   1.730   1.393  1.00  0.00           H  
HETATM   44  H24 UNL     1      -4.562   3.048  -0.451  1.00  0.00           H  
HETATM   45  H25 UNL     1      -4.535   1.611  -1.598  1.00  0.00           H  
HETATM   46  H26 UNL     1      -2.164   1.958  -0.885  1.00  0.00           H  
HETATM   47  H27 UNL     1      -2.741   2.319   0.760  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   17
CONECT    3    4   24
CONECT    4    5    5   25
CONECT    5    6   16
CONECT    6    7
CONECT    7    8   26   27
CONECT    8    9   10   28
CONECT    9   29
CONECT   10   11   12   30
CONECT   11   31   32   33
CONECT   12   13   34
CONECT   13   14   15   35
CONECT   14   36   37   38
CONECT   15   39   40   41
CONECT   16   17   17   20
CONECT   17   18
CONECT   18   19   42   43
CONECT   19   20   44   45
CONECT   20   46   47
END

HMDB0242629
     RDKit          3D
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -5.2063    2.4749    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.5938    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    1.8000    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.9362    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -0.1309    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -0.9330    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.2807    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -0.3265    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    0.8995    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.9457    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -2.3963    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -0.2472    0.8142 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    0.0526   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    0.9895   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    0.7109   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.3077   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    0.5419   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    0.0963   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -1.3740   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -1.3489   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    1.8826    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    3.1860   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    3.0208    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    2.6357    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.1669    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -1.4169    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -2.2829    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.1315   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    1.4849    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -1.0380    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -2.5627   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -3.0372    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -2.6919    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -0.2841    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -0.8995   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    1.6935   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    0.4488   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    1.6430   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8173   -0.0569   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436    1.1879   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    1.4692    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    0.6203   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    0.2459   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -1.8188   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165   -1.8859   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -1.0362   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -2.3475   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17  2  1  0
 20 16  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ICI 118551, hydrochloride	MeSH
Erythro-DL-1-(7-methylindan-4-yloxy)-3-isopropylaminobutan-2-ol	MeSH

Chemical Formula

C₁₇H₂₇NO₂

Average Molecular Weight

277.408

Monoisotopic Molecular Weight

277.204179113

IUPAC Name

1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(propan-2-yl)amino]butan-2-ol

Traditional Name

3-(isopropylamino)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-ol

CAS Registry Number

Not Available

SMILES

CC(C)NC(C)C(O)COC1=C2CCCC2=C(C)C=C1

InChI Identifier

InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3

InChI Key

VFIDUCMKNJIJTO-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
Alkyl aryl ether
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Ether
Secondary amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
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)

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	3	ALOGPS
logP	3.53	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.72 m³·mol⁻¹	ChemAxon
Polarizability	33.18 Å³	ChemAxon
Number of Rings	2	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+H]+	175.461	30932474
DeepCCS	[M-H]-	173.103	30932474
DeepCCS	[M-2H]-	205.989	30932474
DeepCCS	[M+Na]+	181.554	30932474
AllCCS	[M+H]+	171.3	32859911
AllCCS	[M+H-H2O]+	168.2	32859911
AllCCS	[M+NH4]+	174.1	32859911
AllCCS	[M+Na]+	174.9	32859911
AllCCS	[M-H]-	171.5	32859911
AllCCS	[M+Na-2H]-	172.0	32859911
AllCCS	[M+HCOO]-	172.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C)C(C)NC(C)C)C2=C1CCC2	2170.4	Semi standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C)C(C)NC(C)C)C2=C1CCC2	2164.5	Standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C)C(C)NC(C)C)C2=C1CCC2	2533.7	Standard polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TMS,isomer #2	CC1=CC=C(OCC(O)C(C)N(C(C)C)[Si](C)(C)C)C2=C1CCC2	2299.6	Semi standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TMS,isomer #2	CC1=CC=C(OCC(O)C(C)N(C(C)C)[Si](C)(C)C)C2=C1CCC2	2249.6	Standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TMS,isomer #2	CC1=CC=C(OCC(O)C(C)N(C(C)C)[Si](C)(C)C)C2=C1CCC2	2690.5	Standard polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,2TMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C)C(C)N(C(C)C)[Si](C)(C)C)C2=C1CCC2	2350.7	Semi standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,2TMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C)C(C)N(C(C)C)[Si](C)(C)C)C2=C1CCC2	2324.8	Standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,2TMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C)C(C)N(C(C)C)[Si](C)(C)C)C2=C1CCC2	2538.2	Standard polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TBDMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)NC(C)C)C2=C1CCC2	2387.5	Semi standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TBDMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)NC(C)C)C2=C1CCC2	2395.8	Standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TBDMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)NC(C)C)C2=C1CCC2	2681.7	Standard polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TBDMS,isomer #2	CC1=CC=C(OCC(O)C(C)N(C(C)C)[Si](C)(C)C(C)(C)C)C2=C1CCC2	2524.6	Semi standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TBDMS,isomer #2	CC1=CC=C(OCC(O)C(C)N(C(C)C)[Si](C)(C)C(C)(C)C)C2=C1CCC2	2491.2	Standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,1TBDMS,isomer #2	CC1=CC=C(OCC(O)C(C)N(C(C)C)[Si](C)(C)C(C)(C)C)C2=C1CCC2	2817.1	Standard polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,2TBDMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)N(C(C)C)[Si](C)(C)C(C)(C)C)C2=C1CCC2	2781.1	Semi standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,2TBDMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)N(C(C)C)[Si](C)(C)C(C)(C)C)C2=C1CCC2	2779.0	Standard non polar	33892256
(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol,2TBDMS,isomer #1	CC1=CC=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)N(C(C)C)[Si](C)(C)C(C)(C)C)C2=C1CCC2	2767.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000e-9610000000-ef76df06b6a971e3881e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol 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 - (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol 10V, Positive-QTOF	splash10-004i-1290000000-e38aae89030b67eb95ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol 20V, Positive-QTOF	splash10-000i-1490000000-19a30f7a111ae775b94a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol 40V, Positive-QTOF	splash10-001m-4910000000-14374b251897285099be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol 10V, Negative-QTOF	splash10-004j-0690000000-f03961d422976a5a426a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol 20V, Negative-QTOF	splash10-0002-4910000000-fbeff4560e511987c521	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol 40V, Negative-QTOF	splash10-0032-1900000000-d537e106716dfec37e99	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

3554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3682

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 (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol (HMDB0242629)

MOL for HMDB0242629 ((2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol)

3D MOL for HMDB0242629 ((2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol)

3D SDF for HMDB0242629 ((2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol)

3D-SDF for HMDB0242629 ((2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol)

PDB for HMDB0242629 ((2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol)

3D PDB for HMDB0242629 ((2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol)

SMILES for HMDB0242629 ((2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol)

INCHI for HMDB0242629 ((2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol)

Structure for HMDB0242629 ((2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol)

3D Structure for HMDB0242629 ((2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra