Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:50:51 UTC

Update Date

2021-09-26 22:52:38 UTC

HMDB ID

HMDB0244706

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate

Description

(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-tert-butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate 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

HMDB0244706
     RDKit          3D
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.2585    1.0644    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.1341   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -0.2260   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -1.3650    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.1613    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -0.7146    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8083   -0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.3549    0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.0173    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684    1.0890    2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    2.2245    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    0.5079   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -0.5552   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -1.8239   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -2.8115   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -2.5373   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -1.2776   -3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -0.2889   -2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    0.9382    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    1.9143   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    2.3426   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    1.8185    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992    0.8466    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    0.4041    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    1.9973    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.9442    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0609   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    0.8154   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -0.4335   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -1.0004   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -1.1584    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.7186    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -2.1978   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -1.5237    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.8473    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    0.7286    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    1.4139    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    2.9748    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    1.3542   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -2.0283    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -3.8036   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -3.2967   -3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -1.0518   -4.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.6853   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    2.3223   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    3.1239   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3497    2.1643    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    0.4152    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -0.3717    2.0179 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 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  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END


  Mrv1652309102123512D          

 24 25  0  0  0  0            999 V2000
   -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
   -0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    2.8579   -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
    1.4289   -2.4750    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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244706

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)OC(=O)NC(CO)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)21-17(14-22)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,22H,14H2,1-3H3,(H,21,23)

> <INCHI_KEY>
OGVCRJDQGBIHAG-UHFFFAOYSA-N

> <FORMULA>
C20H25NO3

> <MOLECULAR_WEIGHT>
327.424

> <EXACT_MASS>
327.183443669

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.970894878838536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-(3-hydroxy-1,1-diphenylpropan-2-yl)carbamate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.7482147006666664

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.057597890431015

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.24553208173434

> <JCHEM_PKA_STRONGEST_BASIC>
-2.769226363431555

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
94.68850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-(3-hydroxy-1,1-diphenylpropan-2-yl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244706
     RDKit          3D
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.2585    1.0644    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.1341   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -0.2260   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -1.3650    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.1613    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -0.7146    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8083   -0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.3549    0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.0173    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684    1.0890    2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    2.2245    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    0.5079   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -0.5552   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -1.8239   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -2.8115   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -2.5373   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -1.2776   -3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -0.2889   -2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    0.9382    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    1.9143   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    2.3426   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    1.8185    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992    0.8466    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    0.4041    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    1.9973    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.9442    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0609   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    0.8154   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -0.4335   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -1.0004   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -1.1584    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.7186    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -2.1978   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -1.5237    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.8473    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    0.7286    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    1.4139    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    2.9748    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    1.3542   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -2.0283    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -3.8036   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -3.2967   -3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -1.0518   -4.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.6853   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    2.3223   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    3.1239   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3497    2.1643    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    0.4152    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -0.3717    2.0179 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 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  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   12   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0244706
HETATM    1  C1  UNL     1       5.259   1.064   0.367  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.382  -0.134  -0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.531  -0.226  -1.567  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.977  -1.365   0.557  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.097   0.161   0.347  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.977  -0.715   0.207  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.329  -1.808  -0.324  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.744  -0.355   0.612  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.535   0.017   1.032  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.468   1.089   2.135  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.197   2.224   1.625  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.420   0.508  -0.101  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.622  -0.555  -1.125  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.037  -1.824  -0.761  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.226  -2.812  -1.684  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.996  -2.537  -3.017  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.581  -1.278  -3.409  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.394  -0.289  -2.459  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.767   0.938   0.328  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.449   1.914  -0.368  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.699   2.343  -0.010  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.365   1.819   1.085  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.699   0.847   1.789  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.420   0.404   1.428  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.711   1.997   0.165  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.435   0.944   1.472  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.229   1.061  -0.154  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.345   0.815  -1.939  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.603  -0.433  -1.770  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.930  -1.000  -2.027  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.993  -1.158   0.964  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.342  -1.719   1.413  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.075  -2.198  -0.181  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.228  -1.524   0.121  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.112  -0.847   1.503  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.205   0.729   2.959  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.447   1.414   2.479  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.437   2.975   1.534  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.912   1.354  -0.577  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.217  -2.028   0.285  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.554  -3.804  -1.395  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.137  -3.297  -3.772  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.399  -1.052  -4.448  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.068   0.685  -2.801  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.924   2.322  -1.229  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.231   3.124  -0.578  1.00  0.00           H  
HETATM   47  H23 UNL     1      -6.350   2.164   1.358  1.00  0.00           H  
HETATM   48  H24 UNL     1      -5.179   0.415   2.646  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.941  -0.372   2.018  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    5
CONECT    3   28   29   30
CONECT    4   31   32   33
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   34
CONECT    9   10   12   35
CONECT   10   11   36   37
CONECT   11   38
CONECT   12   13   19   39
CONECT   13   14   14   18
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   44
CONECT   19   20   20   24
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   49
END

HMDB0244706
     RDKit          3D
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.2585    1.0644    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.1341   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -0.2260   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -1.3650    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.1613    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -0.7146    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8083   -0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.3549    0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.0173    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684    1.0890    2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    2.2245    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    0.5079   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -0.5552   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -1.8239   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -2.8115   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -2.5373   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -1.2776   -3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -0.2889   -2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    0.9382    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    1.9143   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    2.3426   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    1.8185    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992    0.8466    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    0.4041    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    1.9973    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.9442    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0609   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    0.8154   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -0.4335   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -1.0004   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -1.1584    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.7186    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -2.1978   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -1.5237    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.8473    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    0.7286    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    1.4139    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    2.9748    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    1.3542   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -2.0283    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -3.8036   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -3.2967   -3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -1.0518   -4.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.6853   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    2.3223   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    3.1239   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3497    2.1643    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    0.4152    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -0.3717    2.0179 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 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  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-Tert-butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamic acid	Generator

Chemical Formula

C₂₀H₂₅NO₃

Average Molecular Weight

327.424

Monoisotopic Molecular Weight

327.183443669

IUPAC Name

tert-butyl N-(3-hydroxy-1,1-diphenylpropan-2-yl)carbamate

Traditional Name

tert-butyl N-(3-hydroxy-1,1-diphenylpropan-2-yl)carbamate

CAS Registry Number

Not Available

SMILES

CC(C)(C)OC(=O)NC(CO)C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)21-17(14-22)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,22H,14H2,1-3H3,(H,21,23)

InChI Key

OGVCRJDQGBIHAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Carbamic acid ester
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.77	ALOGPS
logP	3.75	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.25	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.69 m³·mol⁻¹	ChemAxon
Polarizability	35.97 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]+	180.689	30932474
DeepCCS	[M-H]-	178.264	30932474
DeepCCS	[M-2H]-	212.159	30932474
DeepCCS	[M+Na]+	187.76	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	182.1	32859911
AllCCS	[M+Na]+	182.9	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	184.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate	CC(C)(C)OC(=O)NC(CO)C(C1=CC=CC=C1)C1=CC=CC=C1	2971.7	Standard polar	33892256
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate	CC(C)(C)OC(=O)NC(CO)C(C1=CC=CC=C1)C1=CC=CC=C1	1880.0	Standard non polar	33892256
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate	CC(C)(C)OC(=O)NC(CO)C(C1=CC=CC=C1)C1=CC=CC=C1	2303.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate,2TMS,isomer #1	CC(C)(C)OC(=O)N(C(CO[Si](C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2288.9	Semi standard non polar	33892256
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate,2TMS,isomer #1	CC(C)(C)OC(=O)N(C(CO[Si](C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2351.3	Standard non polar	33892256
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate,2TMS,isomer #1	CC(C)(C)OC(=O)N(C(CO[Si](C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2871.5	Standard polar	33892256
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate,2TBDMS,isomer #1	CC(C)(C)OC(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2756.2	Semi standard non polar	33892256
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate,2TBDMS,isomer #1	CC(C)(C)OC(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2740.1	Standard non polar	33892256
(S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate,2TBDMS,isomer #1	CC(C)(C)OC(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3043.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pvi-7590000000-40e6e7f2a5691da2f9c9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate GC-MS (TBDMS_1_2) - 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 - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate 10V, Positive-QTOF	splash10-00b9-0194000000-b6bdd20717add1bebc86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate 20V, Positive-QTOF	splash10-0wpi-1950000000-1eabfedee3d7bb23f6e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate 40V, Positive-QTOF	splash10-014i-2900000000-52ccc2da6fcebedd9e11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate 10V, Negative-QTOF	splash10-0fmi-0293000000-c3a924f72e5c74a369fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate 20V, Negative-QTOF	splash10-00r6-3790000000-ee6dc44bdd253af22faf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate 40V, Negative-QTOF	splash10-014i-4900000000-0391584a90716e944d3f	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

3281389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4066083

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 (S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate (HMDB0244706)

MOL for HMDB0244706 ((S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate)

3D MOL for HMDB0244706 ((S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate)

3D SDF for HMDB0244706 ((S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate)

3D-SDF for HMDB0244706 ((S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate)

PDB for HMDB0244706 ((S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate)

3D PDB for HMDB0244706 ((S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate)

SMILES for HMDB0244706 ((S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate)

INCHI for HMDB0244706 ((S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate)

Structure for HMDB0244706 ((S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate)

3D Structure for HMDB0244706 ((S)-Tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra