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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:09:16 UTC

Update Date

2021-09-26 22:58:01 UTC

HMDB ID

HMDB0247998

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Adamantylamide-alanyl-isoglutamine

Description

Adamantylamide-alanyl-isoglutamine belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Adamantylamide-alanyl-isoglutamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Adamantylamide-alanyl-isoglutamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Adamantylamide-alanyl-isoglutamine 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

HMDB0247999
     RDKit          3D
Adamantylamide dipeptide
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.5882    1.5465   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261    0.0470    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -0.2856    0.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -0.3249    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356   -0.8566    1.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -0.0632    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -0.3964    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.3635   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -1.9076   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.0074   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    0.1445   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -1.4056    0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -0.5957    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -1.3557    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -0.5932    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209   -0.3907   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031    0.4459   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.7631   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900    1.4683    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948    0.7489    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.7068    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.3033   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    0.8845    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    1.0793    1.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    1.8231   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475    2.0920    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333    1.8572   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    1.7730   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -0.4392   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    0.5797    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -1.0278    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    0.3828   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.8737    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -0.9106   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -2.2560   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -2.5306    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -2.6904   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -2.3863    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -1.4490    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -2.3437    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997   -1.1744    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -1.3779   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    0.0354   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    0.6460   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    2.2509   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    2.3984   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    2.4754    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    1.3450    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692    0.5841    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    1.3647    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    0.5257    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066    0.3320   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -1.2856   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    0.8460    2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    1.4486    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
  7 23  1  0
 23 24  1  0
 23 25  2  0
 21 13  1  0
 22 13  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
M  END

  Mrv1652309112103092D          

 25 27  0  0  0  0            999 V2000
   -2.0059   -7.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -6.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -6.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -6.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -5.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -2.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.4835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -4.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -6.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -6.1962    0.0000 N   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  1  0  0  0  0
 16 18  1  0  0  0  0
 14 20  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247998

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30N4O3/c1-10(19)17(25)21-14(16(20)24)2-3-15(23)22-18-7-11-4-12(8-18)6-13(5-11)9-18/h10-14H,2-9,19H2,1H3,(H2,20,24)(H,21,25)(H,22,23)

> <INCHI_KEY>
MXWDHKDTQAPDQD-UHFFFAOYSA-N

> <FORMULA>
C18H30N4O3

> <MOLECULAR_WEIGHT>
350.463

> <EXACT_MASS>
350.231790842

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2312579688252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-(adamantan-1-yl)-2-(2-aminopropanamido)pentanediamide

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.7671837650000009

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.36908922480135

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.673572031120425

> <JCHEM_PKA_STRONGEST_BASIC>
8.087707111511651

> <JCHEM_POLAR_SURFACE_AREA>
127.31

> <JCHEM_REFRACTIVITY>
92.74299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-(adamantan-1-yl)-2-(2-aminopropanamido)pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247999
     RDKit          3D
Adamantylamide dipeptide
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.5882    1.5465   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261    0.0470    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -0.2856    0.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -0.3249    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356   -0.8566    1.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -0.0632    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -0.3964    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.3635   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -1.9076   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.0074   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    0.1445   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -1.4056    0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -0.5957    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -1.3557    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -0.5932    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209   -0.3907   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031    0.4459   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.7631   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900    1.4683    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948    0.7489    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.7068    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.3033   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    0.8845    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    1.0793    1.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    1.8231   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475    2.0920    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333    1.8572   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    1.7730   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -0.4392   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    0.5797    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -1.0278    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    0.3828   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.8737    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -0.9106   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -2.2560   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -2.5306    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -2.6904   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -2.3863    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -1.4490    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -2.3437    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997   -1.1744    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -1.3779   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    0.0354   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    0.6460   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    2.2509   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    2.3984   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    2.4754    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    1.3450    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692    0.5841    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    1.3647    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    0.5257    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066    0.3320   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -1.2856   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    0.8460    2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    1.4486    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
  7 23  1  0
 23 24  1  0
 23 25  2  0
 21 13  1  0
 22 13  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  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      -3.744 -13.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.744 -12.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.411 -11.566   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.077 -12.336   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -2.411 -10.026   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.077  -9.256   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.077  -7.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.256  -6.946   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.256  -5.406   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.077  -4.636   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.590  -4.636   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.590  -3.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.429  -0.225   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.802  -2.318   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.257 -10.026   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.590  -9.256   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.257 -11.566   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -5.078 -11.566   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17   21                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   14                                                       
CONECT   21   19   12                                                       
CONECT   22    6   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    2                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0247999
HETATM    1  C1  UNL     1       6.588   1.546  -0.179  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.626   0.047   0.084  1.00  0.00           C  
HETATM    3  N1  UNL     1       7.756  -0.286   0.919  1.00  0.00           N  
HETATM    4  C3  UNL     1       5.339  -0.325   0.719  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.336  -0.857   1.842  1.00  0.00           O  
HETATM    6  N2  UNL     1       4.149  -0.063   0.028  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.804  -0.396   0.572  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.240  -1.364  -0.396  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.890  -1.908  -0.187  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.250  -1.007  -0.274  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.123   0.144  -0.743  1.00  0.00           O  
HETATM   12  N3  UNL     1      -1.522  -1.406   0.163  1.00  0.00           N  
HETATM   13  C8  UNL     1      -2.708  -0.596   0.116  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.897  -1.356   0.696  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.165  -0.593   0.490  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.421  -0.391  -0.969  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.303   0.446  -1.532  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.157   1.763  -0.798  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.890   1.468   0.681  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.095   0.749   1.207  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.602   0.707   0.840  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.000  -0.303  -1.357  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.127   0.884   0.734  1.00  0.00           C  
HETATM   24  N4  UNL     1       1.211   1.079   1.798  1.00  0.00           N  
HETATM   25  O3  UNL     1       2.349   1.823  -0.057  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.748   2.092   0.785  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.333   1.857  -0.923  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.578   1.773  -0.576  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.745  -0.439  -0.916  1.00  0.00           H  
HETATM   30  H5  UNL     1       8.299   0.580   1.108  1.00  0.00           H  
HETATM   31  H6  UNL     1       8.307  -1.028   0.467  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.128   0.383  -0.916  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.050  -0.874   1.561  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.364  -0.911  -1.416  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.947  -2.256  -0.411  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.883  -2.531   0.745  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.729  -2.690  -0.999  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.618  -2.386   0.562  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.709  -1.449   1.786  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.993  -2.344   0.201  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.000  -1.174   0.922  1.00  0.00           H  
HETATM   42  H17 UNL     1      -5.394  -1.378  -1.459  1.00  0.00           H  
HETATM   43  H18 UNL     1      -6.419   0.035  -1.174  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.399   0.646  -2.616  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.232   2.251  -1.192  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.047   2.398  -0.868  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.764   2.475   1.171  1.00  0.00           H  
HETATM   48  H23 UNL     1      -5.984   1.345   0.912  1.00  0.00           H  
HETATM   49  H24 UNL     1      -5.069   0.584   2.300  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.803   1.365   0.436  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.419   0.526   1.897  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.207   0.332  -1.756  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.091  -1.286  -1.852  1.00  0.00           H  
HETATM   54  H29 UNL     1       1.492   0.846   2.797  1.00  0.00           H  
HETATM   55  H30 UNL     1       0.264   1.449   1.630  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31
CONECT    4    5    5    6
CONECT    6    7   32
CONECT    7    8   23   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   11   12
CONECT   12   13   38
CONECT   13   14   21   22
CONECT   14   15   39   40
CONECT   15   16   20   41
CONECT   16   17   42   43
CONECT   17   18   22   44
CONECT   18   19   45   46
CONECT   19   20   21   47
CONECT   20   48   49
CONECT   21   50   51
CONECT   22   52   53
CONECT   23   24   25   25
CONECT   24   54   55
END

HMDB0247999
     RDKit          3D
Adamantylamide dipeptide
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.5882    1.5465   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261    0.0470    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -0.2856    0.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -0.3249    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356   -0.8566    1.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -0.0632    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -0.3964    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.3635   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -1.9076   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.0074   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    0.1445   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -1.4056    0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -0.5957    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -1.3557    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -0.5932    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209   -0.3907   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031    0.4459   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.7631   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900    1.4683    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948    0.7489    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.7068    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.3033   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    0.8845    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    1.0793    1.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    1.8231   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475    2.0920    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333    1.8572   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    1.7730   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -0.4392   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    0.5797    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -1.0278    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    0.3828   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.8737    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -0.9106   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -2.2560   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -2.5306    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -2.6904   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -2.3863    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -1.4490    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -2.3437    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997   -1.1744    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -1.3779   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    0.0354   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    0.6460   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    2.2509   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    2.3984   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    2.4754    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    1.3450    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692    0.5841    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    1.3647    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    0.5257    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066    0.3320   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -1.2856   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    0.8460    2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    1.4486    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
  7 23  1  0
 23 24  1  0
 23 25  2  0
 21 13  1  0
 22 13  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀N₄O₃

Average Molecular Weight

350.463

Monoisotopic Molecular Weight

350.231790842

IUPAC Name

N'-(adamantan-1-yl)-2-(2-aminopropanamido)pentanediamide

Traditional Name

N'-(adamantan-1-yl)-2-(2-aminopropanamido)pentanediamide

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O

InChI Identifier

InChI=1S/C18H30N4O3/c1-10(19)17(25)21-14(16(20)24)2-3-15(23)22-18-7-11-4-12(8-18)6-13(5-11)9-18/h10-14H,2-9,19H2,1H3,(H2,20,24)(H,21,25)(H,22,23)

InChI Key

MXWDHKDTQAPDQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acyl
Fatty amide
N-acyl-amine
Amino acid or derivatives
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.79	ALOGPS
logP	-0.77	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.67	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.31 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.74 m³·mol⁻¹	ChemAxon
Polarizability	38.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	213.859	30932474
DeepCCS	[M+Na]+	189.431	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	184.7	32859911
AllCCS	[M+Na]+	185.3	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O	3266.5	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O	2944.8	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O	4543.7	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #2	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C	3210.0	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #2	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C	2915.2	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #2	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C	4576.8	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #3	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C	3154.6	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #3	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C	2953.6	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #3	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C	4717.4	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #4	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O	3190.7	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #4	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O	2905.8	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TMS,isomer #4	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O	5075.9	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C	3268.7	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C	2978.4	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C	3980.5	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #2	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C	3399.2	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #2	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C	3095.2	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #2	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C	4511.8	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C	3199.4	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C	3038.9	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C	4297.9	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O	3192.3	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O	2977.0	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O	4537.4	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3133.6	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3074.9	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4260.8	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #6	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C	3112.1	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #6	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C	2976.8	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #6	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C	4546.5	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #7	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3320.3	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #7	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3056.3	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #7	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4496.4	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)[Si](C)(C)C	3056.4	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)[Si](C)(C)C	2972.9	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)[Si](C)(C)C	4773.0	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #1	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3374.2	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #1	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3135.0	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #1	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3869.6	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #10	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3193.0	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #10	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3096.8	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #10	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4384.0	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3191.8	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3123.4	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3763.3	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C	3131.5	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C	3048.6	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C	3877.6	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3355.1	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3127.4	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3823.0	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #5	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3331.4	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #5	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3192.6	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #5	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4220.2	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #6	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C	3305.8	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #6	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C	3110.5	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #6	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C	4426.9	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #7	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)[Si](C)(C)C	3097.7	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #7	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)[Si](C)(C)C	3042.6	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #7	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)[Si](C)(C)C	4217.7	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3006.4	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3100.4	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	4162.8	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #9	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3219.7	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #9	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3218.8	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TMS,isomer #9	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4144.0	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #1	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3323.2	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #1	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3257.4	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #1	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3656.2	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #2	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3244.6	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #2	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3193.1	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #2	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3762.6	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #3	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3469.4	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #3	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3288.1	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #3	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3708.0	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3075.2	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3173.0	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3655.3	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #5	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3274.2	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #5	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3253.9	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #5	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3606.5	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3204.5	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3179.9	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3706.9	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #7	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3232.1	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #7	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3150.0	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #7	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4122.4	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3113.6	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3199.9	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4037.4	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3229.2	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3287.7	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3506.2	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #2	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3465.5	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #2	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3391.0	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #2	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3456.3	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #3	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3359.1	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #3	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3317.7	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #3	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3546.1	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3169.9	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3279.3	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,5TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3459.6	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,6TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3409.8	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,6TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3389.3	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,6TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3335.2	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O	3490.6	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O	3176.6	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O	4603.2	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #2	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C	3449.5	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #2	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C	3135.6	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #2	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C	4613.9	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #3	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C(C)(C)C	3417.7	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #3	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C(C)(C)C	3176.1	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #3	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C(C)(C)C	4791.1	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #4	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O	3413.7	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #4	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O	3127.6	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,1TBDMS,isomer #4	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O	5106.6	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C	3737.9	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C	3387.1	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C	4059.1	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #2	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3825.6	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #2	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3479.7	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #2	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4518.8	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C(C)(C)C	3709.7	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C(C)(C)C	3447.4	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C(C)(C)C	4355.7	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O	3671.3	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O	3371.4	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O	4527.1	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3648.4	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3449.9	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4302.9	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #6	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	3615.1	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #6	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	3359.9	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #6	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	4501.9	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #7	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3770.9	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #7	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3437.1	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #7	CC(N)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4469.3	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)[Si](C)(C)C(C)(C)C	3576.2	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)[Si](C)(C)C(C)(C)C	3356.1	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,2TBDMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)[Si](C)(C)C(C)(C)C	4763.8	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #1	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4081.8	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #1	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3678.9	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #1	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3975.6	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #10	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3870.7	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #10	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3598.2	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #10	CC(N)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4324.1	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3925.6	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3653.4	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3917.0	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	3836.9	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	3566.7	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	3997.2	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4048.7	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3676.3	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3938.4	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #5	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3987.9	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #5	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3741.2	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #5	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4277.4	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #6	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3946.5	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #6	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3584.4	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #6	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4395.8	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #7	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)[Si](C)(C)C(C)(C)C	3804.6	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #7	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)[Si](C)(C)C(C)(C)C	3535.8	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #7	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)[Si](C)(C)C(C)(C)C	4281.1	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3749.2	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3581.1	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4217.8	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #9	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3908.6	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #9	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3735.7	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,3TBDMS,isomer #9	CC(N)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4192.2	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #1	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4210.5	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #1	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3919.9	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #1	CC(C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3850.1	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #2	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4128.5	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #2	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3802.4	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #2	CC(C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3910.4	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #3	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4326.3	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #3	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3954.0	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #3	CC(C(=O)NC(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3846.1	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3940.6	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3773.7	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3872.3	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #5	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4169.4	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #5	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3918.7	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #5	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3817.2	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4062.8	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3795.8	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3873.2	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #7	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4125.2	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #7	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3766.7	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #7	CC(C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4225.9	Standard polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4024.6	Semi standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3800.8	Standard non polar	33892256
Adamantylamide-alanyl-isoglutamine,4TBDMS,isomer #8	CC(N)C(=O)N(C(CCC(=O)N(C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4129.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adamantylamide-alanyl-isoglutamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9511000000-71888d531f80f05d2712	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adamantylamide-alanyl-isoglutamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adamantylamide-alanyl-isoglutamine 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 - Adamantylamide-alanyl-isoglutamine 10V, Positive-QTOF	splash10-0f89-0059000000-2012c095912dee230162	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adamantylamide-alanyl-isoglutamine 20V, Positive-QTOF	splash10-001r-0692000000-e5a58248873cf7780136	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adamantylamide-alanyl-isoglutamine 40V, Positive-QTOF	splash10-000i-1940000000-290869fc3710eaeaaa17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adamantylamide-alanyl-isoglutamine 10V, Negative-QTOF	splash10-0002-0009000000-e557d754b948ae65191a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adamantylamide-alanyl-isoglutamine 20V, Negative-QTOF	splash10-002k-8189000000-edfa579d72ee71aab84e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adamantylamide-alanyl-isoglutamine 40V, Negative-QTOF	splash10-004i-2900000000-5b480f10b8f13f683917	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

14016431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13669364

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 Adamantylamide-alanyl-isoglutamine (HMDB0247998)

MOL for HMDB0247998 (Adamantylamide-alanyl-isoglutamine)

3D MOL for HMDB0247998 (Adamantylamide-alanyl-isoglutamine)

3D SDF for HMDB0247998 (Adamantylamide-alanyl-isoglutamine)

3D-SDF for HMDB0247998 (Adamantylamide-alanyl-isoglutamine)

PDB for HMDB0247998 (Adamantylamide-alanyl-isoglutamine)

3D PDB for HMDB0247998 (Adamantylamide-alanyl-isoglutamine)

SMILES for HMDB0247998 (Adamantylamide-alanyl-isoglutamine)

INCHI for HMDB0247998 (Adamantylamide-alanyl-isoglutamine)

Structure for HMDB0247998 (Adamantylamide-alanyl-isoglutamine)

3D Structure for HMDB0247998 (Adamantylamide-alanyl-isoglutamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra